Spin-crossover behaviors in solvated cobalt(ii) compounds.
Hayami, Shinya; Nakaya, Manabu; Ohmagari, Hitomi; Alao, Amolegbe Saliu; Nakamura, Masaaki; Ohtani, Ryo; Yamaguchi, Ryotaro; Kuroda-Sowa, Takayoshi; Clegg, Jack K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9345–9348; doi:10.1039/c4dt03743j

data_7033546
_publ_section_title
;
 Spin-crossover behaviors in solvated cobalt(ii) compounds.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9345
_journal_page_last               9348
_journal_paper_doi               10.1039/c4dt03743j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C35 H32 B2 Co F8 N6 O3'
_chemical_formula_sum            'C35 H32 B2 Co F8 N6 O3'
_chemical_formula_weight         817.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2012-10-02 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.4255(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   21.5593(8)
_cell_length_b                   14.9117(4)
_cell_length_c                   12.1365(3)
_cell_measurement_reflns_used    14365
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.17
_cell_volume                     3463.20(18)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16634
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1668.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0311P)^2^+3.4655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                3756
_reflns_number_total             3961
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4dt03743j2.cif
_cod_data_source_block           110519hkC195K
_cod_depositor_comments
'Adding full bibliography for 7033545--7033546.cif.'
_cod_original_cell_volume        3463.22(18)
_cod_database_code               7033546