A new tool for validating theoretically derived anisotropic displacement parameters with experiment: directionality of prolate displacement ellipsoids
Mroz, D.; George, J.; Kremer, M.; Wang, R.; Englert, U.; Dronskowski, R.; CrystEngComm 21 (2019) 6396–; doi:10.1039/C9CE00794F

data_7234277
_publ_section_title
;
 A new tool for validating theoretically derived anisotropic displacement
 parameters with experiment: directionality of prolate displacement
 ellipsoids
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6396
_journal_paper_doi               10.1039/C9CE00794F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C4 H12 N2 Ni O6'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-10-01 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'Bruker APEX CCD'
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_diffrn_radiation_monochromator  'multilayer optics'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1877
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7234276--7234278.cif.'
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_shelx_res_checksum              41111