Bis(diethylammonium) tetrachloridocuprate(II)
Willett, Roger D.; Twamley, Brendan; Acta Crystallographica Section E 63 (2007) m2591–m2591; doi:10.1107/S1600536807045606

data_2215388
_publ_section_title
;
 Bis(diethylammonium) tetrachloridocuprate(II)
;
_journal_coeditor_code           BT2513
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2591
_journal_page_last               m2591
_journal_paper_doi               10.1107/S1600536807045606
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C4 H12 N)2 '[Cu Cl4]''
_chemical_formula_moiety         '2C4 H12 N + , Cl4 Cu 2-'
_chemical_formula_sum            'C8 H24 Cl4 Cu N2'
_chemical_formula_weight         353.63
_chemical_name_common            '[DEA]2[CuCl4]'
_chemical_name_systematic
'Bis(diethylammonium) tetrachloridocuprate(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   7.2936(15)
_cell_length_b                   14.881(3)
_cell_length_c                   44.751(9)
_cell_measurement_reflns_used    7583
_cell_measurement_temperature    84(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.27
_cell_volume                     4857.1(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'XP (Bruker, 2003)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'XL (Bruker, 2003)'
_computing_structure_solution    'XS (Bruker, 2003)'
_diffrn_ambient_temperature      84(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            63568
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         11170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0203P)^2^+4.0209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                9931
_reflns_number_total             11170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2513.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215388
_cod_database_fobs_code          2215388