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_7700369
_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         '2(C13 H12 N3), Cl4 Co'
_chemical_formula_sum            'C26 H24 Cl4 Co N6'
_chemical_formula_weight         621.24
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-06-12T21:56:59-00:00
_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                 100.009(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.56350(10)
_cell_length_b                   22.0902(4)
_cell_length_c                   16.0872(4)
_cell_measurement_reflns_used    8238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3324
_cell_measurement_theta_min      3.6816
_cell_volume                     2646.93(9)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.034479
_diffrn_orient_matrix_UB_12      0.0257799
_diffrn_orient_matrix_UB_13      -0.0236627
_diffrn_orient_matrix_UB_21      -0.0071691
_diffrn_orient_matrix_UB_22      0.0154144
_diffrn_orient_matrix_UB_23      0.0379594
_diffrn_orient_matrix_UB_31      0.0884761
_diffrn_orient_matrix_UB_32      0.0113173
_diffrn_orient_matrix_UB_33      0.0022468
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28159
_diffrn_reflns_theta_full        31
_diffrn_reflns_theta_max         31.5
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd.,  Version 1.171.33.52 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         8611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.3461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                6778
_reflns_number_total             8611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9dt01642b2.cif
_cod_data_source_block           lv452
_cod_depositor_comments
'Adding full bibliography for 7700369--7700370.cif.'
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_database_code               7700369
_shelx_res_checksum              62751