The low-temperature phase of diethylammonium tetrachloridocuprate(II)
Christoph E. Strasser; Stephanie Cronje; Helgard G. Raubenheimer; Acta Crystallographica Section E 63 (2007) m2915–m2916; doi:10.1107/S1600536807054098

data_2216820
_publ_section_title
;
 The low-temperature phase of diethylammonium tetrachloridocuprate(II)
;
_journal_coeditor_code           WM2156
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2915
_journal_page_last               m2916
_journal_paper_doi               10.1107/S1600536807054098
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C4 H12 N)2 [Cu Cl4]'
_chemical_formula_moiety         '2(C4 H12 N)+, (Cl4 Cu)2-'
_chemical_formula_sum            'C8 H24 Cl4 Cu N2'
_chemical_formula_weight         353.63
_chemical_name_common            'diethylammonium tetrachloridocuprate(II)'
_chemical_name_systematic
;
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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.258(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   7.315(4)
_cell_length_b                   14.843(8)
_cell_length_c                   45.24(2)
_cell_measurement_reflns_used    7081
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.264
_cell_volume                     4912(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'X-Seed (Atwood & Barbour, 2003 and Barbour, 2001)'
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_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  0.0553
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            28089
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
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_refine_ls_number_reflns         10012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+2.1467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2156.cif
_cod_data_source_block           I
_cod_original_cell_volume        4912(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216820
_cod_database_fobs_code          2216820