Crystal structure of catena-poly[bis(μ2-1,3-di(4H-1,2,4-triazol-4-yl)benzene-κ2 N:N′)-bis(thiocyanato-κ1 N)cobalt(II), C22H16CoN14S2
Lan, Hong-Hong; Zeitschrift für Kristallographie - New Crystal Structures 234 (2018) 37–38; doi:10.1515/ncrs-2018-0117

data_8105533
_publ_section_title
;
 Crystal structure of
 catena-poly[bis(\m2-1,3-di(4H-1,2,4-triazol-4-yl)benzene-\k2
 N:N&#x2032;)-bis(thiocyanato-\k1 N)cobalt(II), C22H16CoN14S2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              37
_journal_page_last               38
_journal_paper_doi               10.1515/ncrs-2018-0117
_journal_volume                  234
_journal_year                    2018
_chemical_formula_moiety         'C11 H8 Co0.5 N7 S'
_chemical_formula_sum            'C11 H8 Co0.5 N7 S'
_chemical_formula_weight         299.77
_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     dual
_cell_angle_alpha                89.971(3)
_cell_angle_beta                 76.844(4)
_cell_angle_gamma                67.575(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2634(4)
_cell_length_b                   9.5067(4)
_cell_length_c                   9.7384(4)
_cell_measurement_reflns_used    6227
_cell_measurement_temperature    289.04(10)
_cell_measurement_theta_max      26.2770
_cell_measurement_theta_min      4.0720
_cell_volume                     602.49(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.04(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -79.00   9.00   1.00    3.30    --   -9.62 -38.00  90.00   88
  2  \w     -6.00  78.00   1.00    3.30    --   10.64  57.00  90.00   84
  3  \w     -6.00  78.00   1.00    3.30    --   10.64  57.00   0.00   84
  4  \w    -20.00  50.00   1.00    3.30    --   10.64 -99.00-180.00   70
  5  \w    -20.00  50.00   1.00    3.30    --   10.64 -99.00  60.00   70
  6  \w    -20.00  50.00   1.00    3.30    --   10.64 -99.00 -30.00   70
  7  \w     -6.00  78.00   1.00    3.30    --   10.64  57.00 -30.00   84
  8  \w     -8.00  80.00   1.00    3.30    --   10.64  38.00 -90.00   88
  9  \w    -20.00  50.00   1.00    3.30    --   10.64 -99.00 -90.00   70
 10  \w    -77.00   7.00   1.00    3.30    --   -9.62 -57.00   0.00   84
 11  \w    -20.00  41.00   1.00    3.30    --   10.64 -99.00-150.00   61
 12  \w    -20.00  50.00   1.00    3.30    --   10.64 -99.00  90.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0367431000
_diffrn_orient_matrix_UB_12      -0.0782453000
_diffrn_orient_matrix_UB_13      0.0126491000
_diffrn_orient_matrix_UB_21      -0.0792716000
_diffrn_orient_matrix_UB_22      -0.0086053000
_diffrn_orient_matrix_UB_23      -0.0257962000
_diffrn_orient_matrix_UB_31      0.0651626000
_diffrn_orient_matrix_UB_32      -0.0194734000
_diffrn_orient_matrix_UB_33      -0.0694375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11227
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.324
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             305
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0260P)^2^+0.3540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1924
_reflns_number_total             2076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0117_suppl.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C11 H8 Co0.50 N7 S'
_cod_database_code               8105533
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.774
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
;