Bis(4-fluoroanilinium) tetrachloridocuprate(II)
Zhao, Min Min; Shi, Ping Ping; Acta Crystallographica Section E 66 (2010) m656–; doi:10.1107/S1600536810017289

data_2226178
_publ_section_title
;
 Bis(4-fluoroanilinium) tetrachloridocuprate(II)
;
_journal_coeditor_code           IM2199
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m656
_journal_paper_doi               10.1107/S1600536810017289
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C6 H7 F N)2 [Cu Cl4]'
_chemical_formula_moiety         '2(C6 H7 F1 N1 +), Cl4 Cu 2-'
_chemical_formula_sum            'C12 H14 Cl4 Cu F2 N2'
_chemical_formula_weight         429.59
_chemical_name_systematic
;
Bis(4-fluoroanilinium) tetrachloridocuprate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.603(3)
_cell_length_b                   7.3893(15)
_cell_length_c                   7.1238(14)
_cell_measurement_reflns_used    7279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4827
_cell_measurement_theta_min      3.0589
_cell_volume                     809.1(3)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>PRPKAPPA</i> (Ferguson, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8010
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+3.9072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                1555
_reflns_number_total             1863
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2199.cif
_cod_data_source_block           I
_cod_original_cell_volume        809.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226178
_cod_database_fobs_code          2226178