Bis(3-methylpyridinium) tetra(chlorido/bromido)cuprate(II)
Kim, Young-Inn; Lim, Hyun-Soo; Kang, Sung Kwon; Acta Crystallographica Section E 67 (2011) m793–m794; doi:10.1107/S1600536811019076

data_2230502
_publ_section_title
;
 Bis(3-methylpyridinium) tetra(chlorido/bromido)cuprate(II)
;
_journal_coeditor_code           TK2745
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m793
_journal_page_last               m794
_journal_paper_doi               10.1107/S1600536811019076
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C6 H8 N)2 [Cu Br0.60 Cl3.40]'
_chemical_formula_moiety         '2(C6 H8 N +), Br0.60 Cl3.40 Cu 2-'
_chemical_formula_sum            'C12 H16 Br0.6 Cl3.4 Cu N2'
_chemical_formula_weight         420.28
_chemical_name_systematic
;
Bis(3-methylpyridinium) tetra(chlorido/bromido)cuprate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0617(18)
_cell_length_b                   13.259(3)
_cell_length_c                   14.060(3)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.77
_cell_volume                     1649.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17556
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    3.316
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             839.2
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                2621
_reflns_number_total             4094
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            tk2745.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H16 Br0.60 Cl3.40 Cu N2'
_cod_database_code               2230502
_cod_database_fobs_code          2230502