<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylbutane-1,4-diammonium tetrachlorocuprate(II)
A. Elangovan; A. Thamaraichelvan; A. Ramu; S. Athimoolam; S. Natarajan; Acta Crystallographica Section E 63 (2007) m201–m203; doi:10.1107/S1600536806053153

data_2211948
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylbutane-1,4-diammonium
 tetrachlorocuprate(II)
;
_journal_coeditor_code           SJ2190
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m201
_journal_page_last               m203
_journal_paper_doi               10.1107/S1600536806053153
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C8 H22 N2) [Cu Cl4]'
_chemical_formula_moiety         'C8 H22 N2 2+, Cl4 Cu 2-'
_chemical_formula_sum            'C8 H22 Cl4 Cu N2'
_chemical_formula_weight         351.62
_chemical_name_common
;
N,N,N',N'-Tetramethylbutane-1,4-diammonium tetrachlorocuprate
;
_chemical_name_systematic
;
N,N,N',N'-Tetramethylbutane-1,4-diammonium tetrachlorocuprate
;
_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                 95.784(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9731(6)
_cell_length_b                   15.2456(9)
_cell_length_c                   12.7314(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.61
_cell_measurement_theta_min      10.12
_cell_volume                     1539.68(17)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius MACH3 sealed tube'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.6573
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0668P)^2^+2.5565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                2340
_reflns_number_total             2700
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2190.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211948
_cod_database_fobs_code          2211948