Crystal structure and Hirshfeld surface analysis of <i>trans</i>-2,5-dimethylpiperazine-1,4-diium tetrachloridocobaltate(II)
Landolsi, Meriem; Abid, Sonia; Acta Crystallographica Section E 77 (2021) 424–427; doi:10.1107/S2056989021002954

data_2243788
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 <i>trans</i>-2,5-dimethylpiperazine-1,4-diium tetrachloridocobaltate(II)
;
_journal_coeditor_code           HB7971
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              424
_journal_page_last               427
_journal_paper_doi               10.1107/S2056989021002954
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C6 H16 N2 2+, Cl4 Co 2-'
_chemical_formula_moiety         '(C6 H16 N) [Co Cl4]'
_chemical_formula_sum            'C6 H16 Cl4 Co N2'
_chemical_formula_weight         316.94
_chemical_name_systematic
;
<i>trans</i>-2,5-Dimethylpiperazine-1,4-diium tetrachloridocobaltate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 95.519(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6431(3)
_cell_length_b                   11.9347(6)
_cell_length_c                   14.0058(7)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      4.12
_cell_volume                     1271.66(10)
_computing_cell_refinement
;
CrysalisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysalisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysalisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and ORTEP-III (Burnett & Johnson,
1996)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4627
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.113
_diffrn_reflns_theta_min         3.386
_exptl_absorpt_coefficient_mu    2.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent 2014)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.5150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                1370
_reflns_number_total             1546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7971sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243788
_shelx_estimated_absorpt_t_min   0.738
_shelx_estimated_absorpt_t_max   0.847