Cu~3~(CN)~4~(NH~3~)~2~Hg(CN)~2~: a novel interpenetrating framework formed from Cu^I^, Cu^II^, Hg^II^ and cyanide bridges
Nishikiori, Shin-ichi; Sekiya, Ryo; Hosoya, Kazumasa; Acta Crystallographica Section C 62 (2006) i32–i34; doi:10.1107/S0108270106011711

data_2015334
_publ_section_title
;
 Cu~3~(CN)~4~(NH~3~)~2~Hg(CN)~2~: a novel interpenetrating framework
 formed from Cu^I^, Cu^II^, Hg^II^ and cyanide bridges
;
_journal_coeditor_code           SQ3012
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i32
_journal_page_last               i34
_journal_paper_doi               10.1107/S0108270106011711
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu3 Hg (C N)6 (N H3)2]'
_chemical_formula_moiety         'C6 H6 Cu3 Hg N8'
_chemical_formula_structural     'Cu3 (CN)4 (NH3)2 Hg (CN)2'
_chemical_formula_sum            'C6 H6 Cu3 Hg N8'
_chemical_formula_weight         581.40
_chemical_name_systematic
;
poly[diamminehexa-\m-cyano-dicopper(I)copper(II)mercury(II)]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.915(5)
_cell_length_b                   8.095(4)
_cell_length_c                   10.572(6)
_cell_measurement_reflns_used    3838
_cell_measurement_temperature    153
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      4.29
_cell_volume                     685.7(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3830
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.733
_exptl_absorpt_correction_T_max  0.177
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.214
_refine_diff_density_min         -2.018
_refine_ls_extinction_coef       0.0103(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+0.6087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                1071
_reflns_number_total             1071
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2015334
_cod_database_fobs_code          2015334