Structure of the five-coordinate CoII complex (1H-imidazole){tris[(1-benzyltriazol-4-yl-κN 3)methyl]amine-κN}cobalt(II) bis(tetrafluoroborate)
Batra, Vipul; Reed, Garrett C.; Tierney, David L.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S205698902400330X

data_2023084
_publ_section_title
;
 Structure of the five-coordinate CoII complex
 (1H-imidazole){tris[(1-benzyltriazol-4-yl-\kN
 3)methyl]amine-\kN}cobalt(II) bis(tetrafluoroborate)
;
_journal_coeditor_code           JY2045
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902400330X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Co (C3 H4 N2) (C30 H30 N10)] (B F4)2'
_chemical_formula_moiety         'C33 H34 Co N12 2+, 2(B F4 -)'
_chemical_formula_sum            'C33 H34 B2 Co F8 N12'
_chemical_formula_weight         831.27
_chemical_name_systematic
'(1<i>H</i>-Imidazole){tris[(1-benzyltriazol-4-yl-\k<i>N</i>^3^)methyl]amine-\k<i>N</i>}cobalt(II) bis(tetrafluoroborate)'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                96.304(2)
_cell_angle_beta                 107.142(2)
_cell_angle_gamma                110.766(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6861(4)
_cell_length_b                   13.0639(5)
_cell_length_c                   15.7006(6)
_cell_measurement_reflns_used    9079
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.80
_cell_volume                     1901.24(13)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            212950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.049
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11085
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.8855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                8422
_reflns_number_total             11085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2045.cif
_cod_data_source_block           I
_cod_database_code               2023084
_shelx_hkl_checksum              98398
_shelx_res_checksum              81256