Polymorphs of [(2<i>S</i>,3<i>S</i>)-α-Me-<i>N</i>,<i>N</i>'-bis(salicylidene)butane-2,3-diaminato]bis(pyridine)cobalt(III) tetrafluoroborate hydrate
Shoichi Sato; Takashi Fukuda; Kazuaki Ishii; Yoshiharu Nakano; Yuki Fujii; Acta Crystallographica Section C 55 (1999) 1466–1470; doi:10.1107/S0108270199006812

data_2008876
_publ_section_title
;Polymorphs of
 [(2<i>S</i>,3<i>S</i>)-\a-Me-<i>N</i>,<i>N</i>'-bis(salicylidene)butane-2,3-diaminato]bis(pyridine)cobalt(III)
 tetrafluoroborate hydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1466
_journal_page_last               1470
_journal_paper_doi               10.1107/S0108270199006812
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Co(C20 H22 N2 O2 )(C5 H5 N)2 ](BF4 ), 1.7H2 O'
_chemical_formula_moiety         'C30 H35.4 Co1 N4 O3.7 B1 F4 '
_chemical_formula_sum            'C30 H35.4 B Co F4 N4 O3.7'
_chemical_formula_weight         657.3
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.463(9)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.305(2)
_cell_length_b                   18.047(3)
_cell_length_c                   50.764(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      18.5
_cell_volume                     9432(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Rigaku Corporation, 1991)'
_computing_data_reduction
'TEXSAN  (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'DIRDIF92 (PATTY) (Beurskens et al., 1992)'
_diffrn_measured_fraction_theta_full 0.7560
_diffrn_measured_fraction_theta_max 0.7560
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            16927
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.24
_diffrn_standards_interval_count 150
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details 'see text'
_refine_ls_abs_structure_Flack   0.049(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.990
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1152
_refine_ls_number_reflns         14486
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.0570
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                13942
_reflns_number_total             16927
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            cf1272.cif
_cod_data_source_block           monoclinic
_cod_original_cell_volume        9432.(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C30 H35.4 B1 Co1 F4 N4 O3.7 '
_cod_database_code               2008876