Crystal structure of bis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium) tetrachloridocuprate(II)
Ndiaye, Mamadou; Samb, Abdoulaye; Diop, Libasse; Maris, Thierry; Acta Crystallographica Section E 72 (2016) 1047–1049; doi:10.1107/S2056989016010161

data_2241745
_publ_section_title
;
 Crystal structure of
 bis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium)
 tetrachloridocuprate(II)
;
_journal_coeditor_code           WM5303
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1047
_journal_page_last               1049
_journal_paper_doi               10.1107/S2056989016010161
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C5 H14 N3)2 [Cu Cl4]'
_chemical_formula_moiety         '2(C5 H14 N3 +), Cl4 Cu 2-'
_chemical_formula_sum            'C10 H28 Cl4 Cu N6'
_chemical_formula_weight         437.72
_chemical_name_systematic
;
Bis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium)
tetrachloridocuprate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 124.1650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9274(5)
_cell_length_b                   8.2441(2)
_cell_length_c                   14.8654(4)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.705
_cell_measurement_theta_min      4.915
_cell_volume                     1919.28(9)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et
al.</i>,
2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>publCIF</i>
(Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14222
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.673
_diffrn_reflns_theta_min         4.914
_exptl_absorpt_coefficient_mu    9.507
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0315P)^2^+2.7253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                2178
_reflns_number_total             2208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5303sup1.cif
_cod_data_source_block           I
_cod_database_code               2241745
_shelx_estimated_absorpt_t_min   0.312
_shelx_estimated_absorpt_t_max   0.599
_shelx_hkl_checksum              2900
_shelx_res_checksum              82988
_cod_database_fobs_code 2241745