Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes
Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.; Acta Crystallographica Section B 73 (2017) 304–312; doi:10.1107/S2052520616019235

data_2108075
_publ_section_title
;
 Variable-temperature structural studies on valence tautomerism in cobalt
 bis(dioxolene) molecular complexes
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              304
_journal_page_last               312
_journal_paper_doi               10.1107/S2052520616019235
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C38 H46 Br4 Co N2 O4'
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;
 ?
;
_space_group_crystal_system      trigonal
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD detector'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_absorpt_correction_T_max  0.718
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_exptl_crystal_colour            blue
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_exptl_crystal_F_000             1461
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.717
_refine_diff_density_min         -1.219
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         6344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0726
_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^)+(0.0893P)^2^+4.9086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                3377
_reflns_number_total             6344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ps5056sup1.cif
_cod_data_source_block           1S_175K
_cod_original_cell_volume        3233.3(4)
_cod_database_code               2108075
_shelx_estimated_absorpt_t_min   0.607
_shelx_estimated_absorpt_t_max   0.718
_shelx_hkl_checksum              92718
_shelx_res_checksum              29197
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_cod_database_fobs_code 2108075