Crystal structure of [tris(2-benzimidazolylmethyl)amine-κ3 N](isonicotinate-κO) cobalt(II) [tris(2-benzimidazolylmethyl)amine-κ3 N](isonicotinic acid-κO) cobalt(II) triperchlorate, C60H51N16O16Cl3Co2
Zhang, Ting-Ting; Li, Guan-Nan; Nie, Feng-Mei; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1223–1227; doi:10.1515/ncrs-2016-0142

data_8107152
_publ_section_title
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 Crystal structure of [tris(2-benzimidazolylmethyl)amine-\k3
 N](isonicotinate-\kO) cobalt(II) [tris(2-benzimidazolylmethyl)amine-\k3
 N](isonicotinic acid-\kO) cobalt(II) triperchlorate, C60H51N16O16Cl3Co2
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1223
_journal_page_last               1227
_journal_paper_doi               10.1515/ncrs-2016-0142
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C60 H51 Cl3 Co2 N16 O16'
_chemical_formula_weight         1476.38
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.113(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.652(4)
_cell_length_b                   14.1314(16)
_cell_length_c                   25.141(3)
_cell_measurement_reflns_used    29510
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.00
_cell_volume                     12228(2)
_computing_cell_refinement       'Crystal Clear (Rigaku Inc., 2008)'
_computing_data_collection       'Crystal Clear (Rigaku Inc., 2008)'
_computing_data_reduction        'Crystal Clear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            94380
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1815
_refine_ls_number_reflns         27610
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+18.8600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                21014
_reflns_number_total             27610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0142_suppl.cif
_cod_data_source_block           bo711
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        12228(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8107152