Bis(2-methylpyridinium) tetrachloridocuprate(II): synthesis, structure and Hirshfeld surface analysis
Mehmood, Tahir; Bhosale, Rajesh S.; Reddy, J. Prakasha; Acta Crystallographica Section E 77 (2021) 726–729; doi:10.1107/S2056989021006277

data_2243858
_publ_section_title
;
 Bis(2-methylpyridinium) tetrachloridocuprate(II): synthesis, structure
 and Hirshfeld surface analysis
;
_journal_coeditor_code           DJ2020
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              726
_journal_page_last               729
_journal_paper_doi               10.1107/S2056989021006277
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '(C6 H8 N)2 [Cu Cl4]'
_chemical_formula_moiety         '2(C6 H8 N +), Cl4 Cu 2-'
_chemical_formula_sum            'C12 H16 Cl4 Cu N2'
_chemical_formula_weight         393.62
_chemical_name_common
'bis(2-methylpyridinium) tetrachlorocuprate(II)'
_chemical_name_systematic
;
Bis(2-methylpyridinium) tetrachloridocuprate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.205(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2354(8)
_cell_length_b                   8.3683(3)
_cell_length_c                   12.8372(6)
_cell_measurement_reflns_used    5462
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.5119
_cell_measurement_theta_min      2.9112
_cell_volume                     1615.59(13)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Agilent Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24556
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.586
_diffrn_reflns_theta_min         2.917
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       blocks
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0308P)^2^+1.4147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                2324
_reflns_number_total             2821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2020sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1615.60(13)
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               2243858
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.635
_cod_database_fobs_code 2243858