Crystal structure and Hirshfeld surface analysis of 6,6'-dimethyl-2,2'-bi-pyridine-1,1'-diium tetra-chlorido-cobaltate(II).
Jagadeesan, Sivaraman; Robert, Swinton Darious; Venkatesan, Perumal; Sundararaj, Rajamanikandan; Soundararajan, Krishnan; Nithianantham, Jeeva Jasmine; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 709–712; doi:10.1107/S2056989024005152

data_2023158
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 6,6'-dimethyl-2,2'-bi-pyridine-1,1'-diium tetra-chlorido-cobaltate(II).
;
_journal_coeditor_code           HB8095
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              709
_journal_page_last               712
_journal_paper_doi               10.1107/S2056989024005152
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C12 H14 N2) [Co Cl4]'
_chemical_formula_moiety         'C12 H14 N2 2+, Cl4 Co 2-'
_chemical_formula_sum            'C12 H14 Cl4 Co N2'
_chemical_formula_weight         386.98
_chemical_name_systematic
;
6,6'-Dimethyl-2,2'-bipyridine-1,1'-diium tetrachloridocobaltate(II)
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                99.458(6)
_cell_angle_beta                 98.020(6)
_cell_angle_gamma                97.046(6)
_cell_formula_units_Z            2
_cell_length_a                   6.6419(16)
_cell_length_b                   7.6512(19)
_cell_length_c                   15.837(4)
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.73
_cell_volume                     777.3(3)
_computing_cell_refinement
;
APEX4 and SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
APEX4 and SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
Platon (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2019/1</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.981
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13285
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.571
_diffrn_reflns_theta_min         2.729
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.2392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                3661
_reflns_number_total             3890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8095.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023158.cif.'
_cod_database_code               2023158
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.927
_shelx_hkl_checksum              38164
_shelx_res_checksum              49700