The three-dimensional coordination network in poly[di-μ~3~-cyanido-μ~5~-[5-(pyridin-4-yl)tetrazolato]-tricopper(I)]
Meng, Gao-Xiang; Zhu, Jian-Hui; Feng, Ya-Min; Huang, Xin-Tang; Yang, He-Lin; Acta Crystallographica Section C 68 (2012) m194–m196; doi:10.1107/S0108270112026625

data_2018527
_publ_section_title
;
 The three-dimensional coordination network in
 poly[di-\m~3~-cyanido-\m~5~-[5-(pyridin-4-yl)tetrazolato]-tricopper(I)]
;
_journal_coeditor_code           FG3248
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m194
_journal_page_last               m196
_journal_paper_doi               10.1107/S0108270112026625
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu3 (C6 H4 N5) (C N)2]'
_chemical_formula_moiety         'C8 H4 Cu3 N7'
_chemical_formula_sum            'C8 H4 Cu3 N7'
_chemical_formula_weight         388.80
_chemical_name_systematic
;
poly[bis(\m~3~-cyanido-\k^3^<i>N</i>:<i>C</i>:<i>C</i>)[\m~5~-5-(pyridin-4-
yl)tetrazolato-
\k^5^<i>N</i>:<i>N</i>':<i>N</i>'':<i>N</i>''':<i>N</i>'''']tricopper(I)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.467(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4823(19)
_cell_length_b                   11.8834(18)
_cell_length_c                   8.7986(13)
_cell_measurement_reflns_used    2074
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.72
_cell_volume                     1007.5(3)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3717
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    6.261
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0269P)^2^+0.8565P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                1135
_reflns_number_total             1245
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3248.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018527
_cod_database_fobs_code          2018527