[Cod-bugs] Fwd: Cod-bugs post from sakurabayashi26 at sanken.osaka-u.ac.jp requires approval

[sakurabayashi26 at sanken.osaka-u.ac.jp]

Dear Dr. Saulius,

 �

Thank you for the reply.

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I commented out the line with “;”, but it doesn't seem to work (errors still occur).

Then, I replaced it with an arbitrary number to meet the criteria shown in the red errors.

 �

Now, I can see no errors (two yellow warnings), but the deposit button is not active yet (screenshot is attached). 

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Sorry for bothering you, but I would appreciate if you could tell me how to handle this problem.

 �

Best,

Shuhei Sakurabayashi

 �

 

 �

From: Saulius Gražulis <grazulis at ibt.lt> 
Sent: Tuesday, April 23, 2024 3:04 PM
To: cod-bugs at lists.crystallography.net; sakurabayashi26 at sanken.osaka-u.ac.jp
Subject: Re: [Cod-bugs] Fwd: Cod-bugs post from sakurabayashi26 at sanken.osaka-u.ac.jp requires approval

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Dear dr. Sakurabayashi

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thank you for depositing your data to the COD!

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Indeed, we should relax Rf requirements for the MicroED structures, but for now, please proceed as follows:

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1. please comment out the '_refine_ls_R_factor_gt' and the '_refine_ls_wR_factor_ref' lines (data items) in you submitted file; you can do this in the COD deposition site editor. Please save these lines on you computer in a separate file;

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2. your submission should be then ready for deposition ("green"). Please deposit it and send us:

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 � � a) the COD ID of the deposited structure;

 � � b) the saved '_refine_ls_R_factor_gt' and the '_refine_ls_wR_factor_ref' lines (data items;

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We will reinsert them into your deposited file with the appropriate comment. You should also be able to reinsert them in the COD data editing Web window if you would like to do so.

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HTH,

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Sincerely yours,
Saulius

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On 2024-04-23 08:39, Saulius Gražulis wrote:

Dear COD team,

I am Shuhei Sakurabayashi in Osaka University, Japan.

I am currently trying to deposit the microED crystal structure of an organic compound onto COD.

In the validation step, the following error occurred, and I cannot proceed.

The following errors were detected in file [ND.cif]:
Data block nd:
data item '_refine_ls_R_factor_gt' value '0.2149' is > 0.2.
data item '_refine_ls_wR_factor_ref' value '0.5835' is > 0.45.

Can I proceed to the next step by adding a comment or something?

Best regards,
Shuhei Sakurabayashi

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Cod-bugs post from sakurabayashi26 at sanken.osaka-u.ac.jp <mailto:sakurabayashi26 at sanken.osaka-u.ac.jp>  requires approval


Date: 

Tue, 23 Apr 2024 04:03:18 +0300


From: 

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Subject: Deposition of microED crystal structure on COD
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