Poly[bis(trimethylammonium) [hexa-μ-cyanido-cadmium(II)dicopper(I)]]
Nishikiori, Shin-ichi; Yoshida, Jun; Yuge, Hidetaka; IUCrData 2 (2017) x171771–; doi:10.1107/S2414314617017710

data_1548786
_publ_section_title
;
 Poly[bis(trimethylammonium) [hexa-\m-cyanido-cadmium(II)dicopper(I)]]
;
_journal_coeditor_code           IS4021
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171771
_journal_paper_doi               10.1107/S2414314617017710
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '(C3 H10 N)2 [Cd Cu2 (C N)6]'
_chemical_formula_moiety         '2(C3 H10 N +), C6 Cd Cu2 N6 2-'
_chemical_formula_structural     '(C3 H10 N)2 (Cd Cu2 (C N)6)'
_chemical_formula_sum            'C12 H20 Cd Cu2 N8'
_chemical_formula_weight         515.87
_chemical_name_systematic
;
Poly[bis[(trimethylammonium) [hexa-\m-cyanido-cadmium(II)dicopper(I)]
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3775(9)
_cell_length_b                   12.3775(9)
_cell_length_c                   12.3775(9)
_cell_measurement_reflns_used    5459
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.85
_cell_volume                     1896.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>VESTA 3</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega 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  0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11150
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.769
_diffrn_reflns_theta_min         1.645
_exptl_absorpt_coefficient_mu    3.343
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0170
_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^)+(0.0208P)^2^+0.6318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                772
_reflns_number_total             861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is4021sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1896.3(4)
_cod_database_code               1548786
_shelx_estimated_absorpt_t_min   0.411
_shelx_estimated_absorpt_t_max   0.527
_shelx_hkl_checksum              82711
_shelx_res_checksum              52429
_cod_database_fobs_code 1548786