Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Hasija, Avantika; Som, Shubham; Chopra, Deepak; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622000889

data_2108936
_publ_section_title
;
 Investigation of crystal structures, energetics and isostructurality in
 halogen-substituted phosphoramidates
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622000889
_journal_volume                  78
_journal_year                    2022
_chemical_formula_sum            'C18 H15 F N O3 P'
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_space_group_name_Hall           'P 2c -2ac'
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_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_exptl_absorpt_correction_type   multi-scan
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_refine_ls_abs_structure_details
;
 Flack x determined using 1795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.30(13)
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                5559
_reflns_number_total             9033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5064sup1.cif
_cod_data_source_block           3F
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               2108936
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_shelx_res_checksum              44571
_shelx_hkl_checksum              22658
_cod_database_fobs_code 2108936