Crystal structure of the monoclinic phase (phase IV) of bis(tetramethylammonium) tetrachloridocuprate(II)
Seck, Gorgui Awa; Diop, Libasse; Oliver, Allen G.; Acta Crystallographica Section E 73 (2017) 358–360; doi:10.1107/S2056989017002146

data_2242185
_publ_section_title
;
 Crystal structure of the monoclinic phase (phase IV) of
 bis(tetramethylammonium) tetrachloridocuprate(II)
;
_journal_coeditor_code           IS5469
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              358
_journal_page_last               360
_journal_paper_doi               10.1107/S2056989017002146
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C4 H12 N)2 [Cu Cl4]'
_chemical_formula_moiety         '2(C4 H12 N +), Cl4 Cu -'
_chemical_formula_sum            'C8 H24 Cl4 Cu N2'
_chemical_formula_weight         353.63
_chemical_name_systematic
;
Bis(tetramethylammonium) tetrachloridocuprate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.719(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9901(5)
_cell_length_b                   12.0059(7)
_cell_length_c                   14.9570(9)
_cell_measurement_reflns_used    6598
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.61
_cell_volume                     1613.65(16)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of \w and \f-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  0.0571
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         2.176
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+15.8242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                2862
_reflns_number_total             4019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5469sup1.cif
_cod_data_source_block           I
_cod_database_code               2242185
_shelx_hkl_checksum              55313
_shelx_res_checksum              83967
_cod_database_fobs_code 2242185