Spin-Crossover Cobalt(II) Compound with Banana-Shaped Structure
Shinya Hayami; Reiko Moriyama; Yuji Shigeyoshi; Ryo Kawajiri; Tadaoki Mitani; Motoko Akita; Katsuya Inoue; Yonezo Maeda; Inorganic Chemistry 44 (2005) 7295–7297; doi:10.1021/ic051059f

data_4309775
_publ_section_title
;
Spin-Crossover Cobalt(II) Compound with Banana-Shaped Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7295
_journal_page_last               7297
_journal_paper_doi               10.1021/ic051059f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C113 H132 B2 Co N6 O3'
_chemical_formula_weight         1702.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.370(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.011(1)
_cell_length_b                   21.985(1)
_cell_length_c                   23.380(1)
_cell_measurement_reflns_used    18464
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     9667.7(8)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9466
_diffrn_measured_fraction_theta_max 0.9466
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            340
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.229
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         12511
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.3458
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                12511
_reflns_number_total             21009
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic051059fsi20050628_022906.cif
_cod_data_source_block           '_Co(C16-terpy)2BPh4-130K'
_cod_original_cell_volume        9667.4(9)
_cod_original_formula_sum        'C113 H132 B2 Co N6 O3 '
_cod_database_code               4309775