Poly[aquahexabenzimidazoleocta-μ-cyanido-octacyanidotricopper(II)ditungstate(V)]
Imoto, Kenta; Kaneko, Souhei; Tsunobuchi, Yoshihide; Nakabayashi, Koji; Ohkoshi, Shin-ichi; Acta Crystallographica Section E 66 (2010) m403–m404; doi:10.1107/S160053681000841X

data_2225641
_publ_section_title
;
 Poly[aquahexabenzimidazoleocta-\m-cyanido-octacyanidotricopper(II)ditungstate(V)]
;
_journal_coeditor_code           PK2226
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m403
_journal_page_last               m404
_journal_paper_doi               10.1107/S160053681000841X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu3 W2 (C N)16 (C7 H6 N2)6 (H2 O)]'
_chemical_formula_moiety         'C58 H38 Cu3 N28 O W2 '
_chemical_formula_sum            'C58 H38 Cu3 N28 O W2'
_chemical_formula_weight         1701.46
_chemical_name_systematic
;
Poly[aquahexabenzimidazoleocta-\m-cyanido-
octacyanidotricopper(II)ditungstate(V)]
;
_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'
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.8269(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   32.0103(8)
_cell_length_b                   10.2389(3)
_cell_length_c                   19.5533(5)
_cell_measurement_reflns_used    24759
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6394.3(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and VESTA (Momma & Izumi, 2006)
;
_computing_publication_material  'CrystalStructure (Rigaku, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31073
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    4.634
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             3300.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.85
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7321
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0430P)^2^+13.5260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                6376
_reflns_number_total             7321
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            pk2226.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C58 H38 Cu3 N28 O W2 '
_cod_database_code               2225641
_cod_database_fobs_code          2225641