Poly[bis[bis(ethylenediamine)copper(II)]-tetra-μ-cyano-[tetracyanomolybdate(IV)]]
Shu-Zhong Zhan; Jian-Ge Wang; Bang-Tun Zhao; Zhi-Yuan Huang; Min-lang Cai; Acta Crystallographica Section E 62 (2006) m1845–m1846; doi:10.1107/S1600536806026535

data_2209968
_publ_section_title
Poly[bis[bis(ethylenediamine)copper(II)]-tetra-\m-cyano-[tetracyanomolybdate(IV)]]
_journal_coeditor_code           OM2025
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1845
_journal_page_last               m1846
_journal_paper_doi               10.1107/S1600536806026535
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 Mo (C N)8 (C2 H8 N2)4]'
_chemical_formula_moiety         'C16 H32 Cu2 Mo N16'
_chemical_formula_sum            'C16 H32 Cu2 Mo N16'
_chemical_formula_weight         671.60
_chemical_name_systematic
;
Poly[bis[bis(ethylenediamine)copper(II)]-tetra-\m-cyano-
[tetracyanomolybdate(IV)]]
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2676(7)
_cell_length_b                   9.2676(7)
_cell_length_c                   15.550(2)
_cell_measurement_reflns_used    2278
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.56
_cell_volume                     1335.6(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       '\f and \w'
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5810
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0203P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                1215
_reflns_number_total             1524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2025.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2209968
_cod_database_fobs_code          2209968