Crystal structure of bis(pyridine)-bis(2-formyl-4,6-dichlorophenolato)cobalt(II), C24H16Cl4CoN2O4
Su, Qiong; Wang, Yan-Bin; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 729–730; doi:10.1515/ncrs-2016-0386

data_8106658
_publ_section_title
;
 Crystal structure of
 bis(pyridine)-bis(2-formyl-4,6-dichlorophenolato)cobalt(II),
 C24H16Cl4CoN2O4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              729
_journal_page_last               730
_journal_paper_doi               10.1515/ncrs-2016-0386
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C24 H16 Cl4 Co N2 O4'
_chemical_formula_sum            'C24 H16 Cl4 Co N2 O4'
_chemical_formula_weight         597.12
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.198(12)
_cell_angle_beta                 101.596(11)
_cell_angle_gamma                96.518(12)
_cell_formula_units_Z            2
_cell_length_a                   8.6148(13)
_cell_length_b                   12.2201(16)
_cell_length_c                   13.4807(16)
_cell_measurement_reflns_used    1582
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      24.2040
_cell_measurement_theta_min      3.6640
_cell_volume                     1225.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -7.00   23.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.1227  -99.0000    0.0000 20

  2 omega  -18.00   24.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.1227  -99.0000 -120.0000 28

  3 omega  -52.00   23.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       20.7321  -19.0000 -150.0000 50

  4 omega  -46.00   42.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       20.7321  -57.0000  -30.0000 59

  5 omega  -41.00   37.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       20.7321  -57.0000   90.0000 52

  6 omega  -18.00   48.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       20.7321  -99.0000 -150.0000 44
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0833164000
_diffrn_orient_matrix_UB_12      -0.0013974000
_diffrn_orient_matrix_UB_13      0.0056910000
_diffrn_orient_matrix_UB_21      -0.0068233000
_diffrn_orient_matrix_UB_22      -0.0391204000
_diffrn_orient_matrix_UB_23      0.0262412000
_diffrn_orient_matrix_UB_31      -0.0212530000
_diffrn_orient_matrix_UB_32      -0.0529263000
_diffrn_orient_matrix_UB_33      -0.0542415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8572
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0259P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                3276
_reflns_number_total             4822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0386_suppl.cif
_cod_data_source_block           1
_cod_database_code               8106658
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C7(H7), C5(H5), C8(H8), C19(H19), C3(H3), C12(H12), C18(H18),
 C16(H16), C24(H24), C10(H10), C22(H22), C23(H23), C17(H17), C20(H20), C21(H21)
;
_olex2_date_sample_data_collection 2015-02-02
_olex2_submission_special_instructions 'No special instructions were received'