Poly[tetraamminecopper(II) bis[tris(μ~2~-cyanido-κ^2^<i>C</i>,<i>N</i>)dicuprate(I)]]: a unique Cu^I^‒Cu^II^ mixed-valence complex containing anionic cuprous cyanide layers and [Cu(NH~3~)~4~]^2+^ cations
Jia, Li-Na; Hou, Lei; Acta Crystallographica Section C 68 (2012) m45–m47; doi:10.1107/S0108270112002429

data_2018404
_publ_section_title
;
 Poly[tetraamminecopper(II)
 bis[tris(\m~2~-cyanido-\k^2^<i>C</i>,<i>N</i>)dicuprate(I)]]: a unique
 Cu^I^--Cu^II^ mixed-valence complex containing anionic cuprous cyanide
 layers and [Cu(NH~3~)~4~]^2+^ cations
;
_journal_coeditor_code           WQ3010
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m45
_journal_page_last               m47
_journal_paper_doi               10.1107/S0108270112002429
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N H3)4] [Cu (C N)3]'
_chemical_formula_moiety         'Cu H12 N4 2+, 2(C3 Cu2 N3 -)'
_chemical_formula_sum            'C6 H12 Cu5 N10'
_chemical_formula_weight         541.96
_chemical_name_systematic
;
Poly[tetraamminecopper(II) bis[tris(\m~2~-cyanido-
\k^2^<i>C</i>,<i>N</i>)dicuprate(I)]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 123.086(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6501(9)
_cell_length_b                   8.9083(10)
_cell_length_c                   13.2509(12)
_cell_measurement_reflns_used    1643
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.93
_cell_volume                     756.61(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEX area-detector
;
_diffrn_measurement_method       '\f and \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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3397
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    6.918
_exptl_absorpt_correction_T_max  0.5166
_exptl_absorpt_correction_T_min  0.3532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.5775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1261
_reflns_number_total             1479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3010.cif
_cod_data_source_block           I
_cod_original_cell_volume        756.61(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018404
_cod_database_fobs_code          2018404