Crystal structure of trans-bis((E)-7-oxo-4-(phenyldiazenyl)cyclohepta-1,3,5-trien-1-olato)-κ2 O,O′)-bis(pyridine-κN)cobalt(II), C36H28CoN6O4
Hill, Tania N.; Koen, Renier; Roodt, Andreas; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 447–449; doi:10.1515/ncrs-2016-0310

data_8106565
_publ_section_title
;
 Crystal structure of
 trans-bis((E)-7-oxo-4-(phenyldiazenyl)cyclohepta-1,3,5-trien-1-olato)-\k2
 O,O&#x2032;)-bis(pyridine-\kN)cobalt(II), C36H28CoN6O4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              447
_journal_page_last               449
_journal_paper_doi               10.1515/ncrs-2016-0310
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C36 H28 Co N6 O4'
_chemical_formula_sum            'C36 H28 Co N6 O4'
_chemical_formula_weight         667.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                105.157(2)
_cell_angle_beta                 94.494(3)
_cell_angle_gamma                101.890(2)
_cell_formula_units_Z            1
_cell_length_a                   6.3166(4)
_cell_length_b                   8.5454(5)
_cell_length_c                   14.8075(9)
_cell_measurement_reflns_used    4415
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.88
_cell_volume                     747.49(8)
_computing_cell_refinement       'Bruker Saint-Plus [11]'
_computing_data_collection       'Briker APEX2 [11]'
_computing_data_reduction        'Bruker SAINT-Plus and XPREP [11]'
_computing_molecular_graphics    'DIAMOND 3.0c [15]'
_computing_publication_material  'WinGX publication routines [16]'
_computing_structure_refinement  'SHELXL-2014/6 [13-14]'
_computing_structure_solution    'SIR-92 [12]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10536
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_min         2.539
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             345
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.4324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3222
_reflns_number_total             3714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0310_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8106565
_shelxl_version_number           2014/6
_shelx_res_checksum              11281
_shelx_hkl_checksum              86926