Triacetonitrile(1,4,7-trimethyl-1,4,7-triazacyclononane)cobalt(II) bis(tetraphenylborate)
Shin, Jeongcheol; Kim, Jin; Choi, Jonghoon; IUCrData 9 (2024) x240539–; doi:10.1107/S241431462400539X

data_1571807
_publ_section_title
;
 Triacetonitrile(1,4,7-trimethyl-1,4,7-triazacyclononane)cobalt(II)
 bis(tetraphenylborate)
;
_journal_coeditor_code           BX4029
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x240539
_journal_paper_doi               10.1107/S241431462400539X
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Co (C2 H3 N)3 (C9 H21 N3)] (C24 H20 B)2'
_chemical_formula_moiety         'C15 H30 Co N6 2+, 2(C24 H20 B -)'
_chemical_formula_sum            'C63 H70 B2 Co N6'
_chemical_formula_weight         991.80
_chemical_name_systematic
;
Triacetonitrile(1,4,7-trimethyl-1,4,7-triazacyclononane)cobalt(II)
bis(tetraphenylborate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.332(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1245(16)
_cell_length_b                   11.6689(10)
_cell_length_c                   26.067(2)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.21
_cell_volume                     5512.9(8)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            112545
_diffrn_reflns_theta_full        24.757
_diffrn_reflns_theta_max         24.757
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0330P)^2^+3.7116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                6984
_reflns_number_total             9437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4029.cif
_cod_data_source_block           I
_cod_original_cell_volume        5513.0(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571807
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              51757
_shelx_res_checksum              11019