Bis(<i>N</i>,<i>N</i>-diisopropylbutanaminium) bis[di-μ-chlorido-bis[dichloridocuprate(II)]]
Dai, Jing; Xu, Jie; Acta Crystallographica Section E 67 (2011) m170–; doi:10.1107/S1600536810054280

data_2229093
_publ_section_title
;
 Bis(<i>N</i>,<i>N</i>-diisopropylbutanaminium)
 bis[di-\m-chlorido-bis[dichloridocuprate(II)]]
;
_journal_coeditor_code           HY2392
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m170
_journal_paper_doi               10.1107/S1600536810054280
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C10 H24 N)2 [Cu2 Cl6]'
_chemical_formula_moiety         '2(C10 H24 N +), Cl6 Cu2 2-'
_chemical_formula_sum            'C20 H48 Cl6 Cu2 N2'
_chemical_formula_weight         656.40
_chemical_name_systematic
;
Bis(<i>N</i>,<i>N</i>-diisopropylbutanaminium)
bis[di-\m-chlorido-bis[dichloridocuprate(II)]]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.43(3)
_cell_angle_beta                 68.53(3)
_cell_angle_gamma                71.78(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5697(17)
_cell_length_b                   10.213(2)
_cell_length_c                   10.384(2)
_cell_measurement_reflns_used    3588
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.35
_cell_volume                     785.1(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury2 CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8206
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.4528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                2728
_reflns_number_total             3588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2392.cif
_cod_data_source_block           I
_cod_database_code               2229093
_cod_database_fobs_code          2229093