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_7234278
_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            'C6 H14 N4 Ni O2 S2'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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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_radiation_monochromator  'multilayer optics'
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_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         30.871
_diffrn_reflns_theta_min         2.408
_diffrn_source                   microsource
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0315P)^2^+0.2006P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1596
_reflns_number_total             1816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00794f2.cif
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_cod_depositor_comments
'Adding full bibliography for 7234276--7234278.cif.'
_cod_original_cell_volume        607.6(5)
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_shelx_res_checksum              28776