Poly[pentakis(μ-cyanido-κ^2^<i>N</i>:<i>C</i>)tris(5-phenyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')pentacopper(I)]
Cui, Shuxin; Zuo, Minghui; Zhang, Jingping; Zhao, Yulong; Tan, Rongxin; Liu, Shujuan; Su, Shuangyue; Acta Crystallographica Section E 67 (2011) m1706–m1707; doi:10.1107/S1600536811045910

data_2232982
_publ_section_title
;
 Poly[pentakis(\m-cyanido-\k^2^<i>N</i>:<i>C</i>)tris(5-phenyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')pentacopper(I)]
;
_journal_coeditor_code           VN2020
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1706
_journal_page_last               m1707
_journal_paper_doi               10.1107/S1600536811045910
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu5 (C N)5 (C16 H12 N2)3]'
_chemical_formula_moiety         'C53 H36 Cu5 N11'
_chemical_formula_sum            'C53 H36 Cu5 N11'
_chemical_formula_weight         1144.63
_chemical_name_systematic
;
Poly[pentakis(\m-cyanido-\k^2^<i>N</i>:<i>C</i>)tris(5-phenyl-2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')pentacopper(I)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.132(8)
_cell_length_b                   8.361(2)
_cell_length_c                   34.836(9)
_cell_measurement_reflns_used    50069
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      1.33
_cell_volume                     9359(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\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  0.1005
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            50069
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0426P)^2^+0.1800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                5271
_reflns_number_total             9334
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2020.cif
_cod_data_source_block           I
_cod_database_code               2232982
_cod_database_fobs_code          2232982