Redox Modulation of Spin Crossover within a Cobalt Metallogrid.
Shen, Fuxing; Huang, Wei; Wu, Dayu; Zheng, Zhe; Huang, Xing-Cai; Sato, Osamu; Inorganic chemistry 55 (2016) 902–908; doi:10.1021/acs.inorgchem.5b02442

data_4344572
_publ_section_title
;
 Redox Modulation of Spin Crossover within a Cobalt Metallogrid.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              902
_journal_page_last               908
_journal_paper_doi               10.1021/acs.inorgchem.5b02442
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C80 H80 Br8 Co4 N32, 8(Cl O4), 2(C2 H3 N), C O, 5(O)'
_chemical_formula_sum            'C85 H86 Br8 Cl8 Co4 N34 O38'
_chemical_formula_weight         3350.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.637(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.917(5)
_cell_length_b                   28.880(6)
_cell_length_c                   22.603(5)
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.369
_cell_measurement_theta_min      2.232
_cell_volume                     14238(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.1501
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45561
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         1.170
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             6648
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.290
_refine_diff_density_max         1.992
_refine_diff_density_min         -2.142
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         15902
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.1113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+380.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2873
_refine_ls_wR_factor_ref         0.3339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8348
_reflns_number_total             15902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02442_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        14237(5)
_cod_database_code               4344572
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.418
_shelx_estimated_absorpt_t_max   0.483
_shelx_res_checksum              16385
_shelx_hkl_checksum              49046