Crystal structure and Hirshfeld surface analysis of bis(2,6-diaminopyridinium) tetrachloridocobaltate(II)
Ben Moussa, Oumaima; Chebbi, Hammouda; Zid, Mohamed Faouzi; Acta Crystallographica Section E 74 (2018) 436–440; doi:10.1107/S2056989018003171

data_2242406
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 bis(2,6-diaminopyridinium) tetrachloridocobaltate(II)
;
_journal_coeditor_code           HB7732
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              436
_journal_page_last               440
_journal_paper_doi               10.1107/S2056989018003171
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C5 H8 N3)2 [Co Cl4]'
_chemical_formula_moiety         '2(C5 H8 N3)+, Co Cl4 2- '
_chemical_formula_sum            'C10 H16 Cl4 Co N6'
_chemical_formula_weight         421.02
_chemical_name_systematic
;
Bis(2,6-diaminopyridinium) tetrachloridocobaltate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.203(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.390(4)
_cell_length_b                   15.373(4)
_cell_length_c                   15.387(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.87
_cell_measurement_theta_min      10.11
_cell_volume                     1730.2(11)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4367
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.984
_diffrn_reflns_theta_min         2.650
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.7767
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      1.616
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.417
_refine_ls_extinction_coef       0.0049(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0522P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                2396
_reflns_number_total             3770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7732sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1730.1(11)
_cod_database_code               2242406
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              46234
_shelx_res_checksum              54571
_cod_database_fobs_code 2242406