Long magnetic relaxation time of tetracoordinate Co<sup>2+</sup> in imidazo[1,5-a]pyridinium-based (C<sub>13</sub>H<sub>12</sub>N<sub>3</sub>)<sub>2</sub>[CoCl<sub>4</sub>] hybrid salt and [Co(C<sub>13</sub>H<sub>12</sub>N<sub>3</sub>)Cl<sub>3</sub>] molecular complex.
Vassilyeva, Olga Yu; Buvaylo, Elena A.; Kokozay, Vladimir N.; Skelton, Brian W.; Rajnák, Cyril; Titiš, Ján; Boča, Roman; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11278–11284; doi:10.1039/c9dt01642b

data_7700370
_publ_section_title
;
 Long magnetic relaxation time of tetracoordinate Co<sup>2+</sup> in
 imidazo[1,5-a]pyridinium-based
 (C<sub>13</sub>H<sub>12</sub>N<sub>3</sub>)<sub>2</sub>[CoCl<sub>4</sub>]
 hybrid salt and
 [Co(C<sub>13</sub>H<sub>12</sub>N<sub>3</sub>)Cl<sub>3</sub>] molecular
 complex.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11278
_journal_page_last               11284
_journal_paper_doi               10.1039/c9dt01642b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C13 H12 Cl3 Co N3'
_chemical_formula_sum            'C13 H12 Cl3 Co N3'
_chemical_formula_weight         375.54
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-19T18:00:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-03-18 deposited with the CCDC.    2019-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.232(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.956(2)
_cell_length_b                   7.5909(2)
_cell_length_c                   14.5621(6)
_cell_measurement_reflns_used    4068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.405
_cell_measurement_theta_min      2.763
_cell_volume                     3069.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0242972
_diffrn_orient_matrix_UB_12      0.000871
_diffrn_orient_matrix_UB_13      0.0407748
_diffrn_orient_matrix_UB_21      0.0013835
_diffrn_orient_matrix_UB_22      0.0913939
_diffrn_orient_matrix_UB_23      -0.0082049
_diffrn_orient_matrix_UB_31      -0.0077393
_diffrn_orient_matrix_UB_32      0.0192906
_diffrn_orient_matrix_UB_33      0.0371407
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10596
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         2.782
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
         CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)

;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+2.8064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                2886
_reflns_number_total             3422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01642b2.cif
_cod_data_source_block           lv452db
_cod_depositor_comments
'Adding full bibliography for 7700369--7700370.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7700370
_shelx_res_checksum              61487