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_7033545
_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         'C32 H26 Co N6 O2, 2(B F4), H2 O, C H4 O'
_chemical_formula_sum            'C33 H32 B2 Co F8 N6 O4'
_chemical_formula_weight         809.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-10-02 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                88.6420(10)
_cell_angle_beta                 89.4900(10)
_cell_angle_gamma                84.7250(10)
_cell_formula_units_Z            2
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_cell_length_b                   12.5098(7)
_cell_length_c                   15.4307(7)
_cell_measurement_reflns_used    19292
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_cell_volume                     1701.41(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      80(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27718
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7786
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+1.4376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                6440
_reflns_number_total             7786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03743j2.cif
_cod_data_source_block           110507
_cod_depositor_comments
'Adding full bibliography for 7033545--7033546.cif.'
_cod_original_cell_volume        1701.42(14)
_cod_database_code               7033545