Poly[[diaquadeca-μ-cyanido-hexacyanidobis(4-cyanopyridine)di-μ-pyrimidine-tricopper(II)ditungsten(V)] dihydrate]
Kaneko, Souhei; Tsunobuchi, Yoshihide; Nakabayashi, Koji; Ohkoshi, Shin-ichi; Acta Crystallographica Section E 64 (2008) m1442–m1443; doi:10.1107/S1600536808032947

data_2220010
_publ_section_title
;Poly[[diaquadeca-\m-cyanido-hexacyanidobis(4-cyanopyridine)di-\m-pyrimidine-tricopper(II)ditungsten(V)]
 dihydrate]
;
_journal_coeditor_code           TK2308
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1442
_journal_page_last               m1443
_journal_paper_doi               10.1107/S1600536808032947
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu3 W2 (C N)16 (C4 H4 N2)2 (C6 H4 N2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C36 H16 Cu3 N24 O4 W2 '
_chemical_formula_sum            'C36 H16 Cu3 N24 O4 W2'
_chemical_formula_weight         1407.02
_chemical_name_systematic
;
Poly[[diaquadeca-\m-cyanido-hexacyanidobis(4-cyanopyridine)di-
\m-pyrimidine-tricopper(II)ditungsten(V)] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 90.057(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2475(6)
_cell_length_b                   15.4532(12)
_cell_length_c                   20.8560(16)
_cell_measurement_reflns_used    15466
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2335.8(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku Americas & Rigaku, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PyMOLWin (DeLano, 2007)'
_computing_publication_material
'CrystalStructure (Rigaku Americas & Rigaku, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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_monochromator  'sealed tube'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.095
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22562
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    6.322
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.97
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5345
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+6.8782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                4975
_reflns_number_total             5345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2308.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C36 H16 Cu3 N24 O4 W2 '
_cod_database_code               2220010
_cod_database_fobs_code          2220010