Poly[triaquaocta-μ-cyano-dicopper(II)molybdate(IV) monohydrate]
Zhang, Yue; Hozumi, Toshiya; Hashimoto, Kazuhito; Ohkoshi, Shin-ichi; Acta Crystallographica Section E 63 (2007) i30–i32; doi:10.1107/S1600536806056194

data_2212011
_publ_section_title
;
 Poly[triaquaocta-\m-cyano-dicopper(II)molybdate(IV) monohydrate]
;
_journal_coeditor_code           BC3026
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i30
_journal_page_last               i32
_journal_paper_doi               10.1107/S1600536806056194
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cu2 [Mo (C N)8] , 4H2 O'
_chemical_formula_moiety         'C8 H6 Cu2 Mo N8 O3 , H2 O'
_chemical_formula_sum            'C8 H8 Cu2 Mo N8 O4'
_chemical_formula_weight         503.23
_chemical_name_common
'copper(II) octacyanomolybdate(IV) tetrahydrate'
_chemical_name_systematic
;
poly[triaquaocta-\m-cyano-dicopper(II)molybdate(IV) monohydrate]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   11.868(3)
_cell_length_b                   14.931(3)
_cell_length_c                   17.741(4)
_cell_measurement_reflns_used    24924
_cell_measurement_temperature    90.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3143.7(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2005)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and VICS-II (Reference?)
;
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_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  0.038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28148
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.50
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_meas      2.14(9)
_exptl_crystal_density_method
;
flotation in toluene and tetrabromoethane
;
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1952.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.41
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3605
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0008Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                2906
_reflns_number_total             3605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3026.cif
_cod_data_source_block           I
_cod_original_cell_volume        3143.7(13)
_cod_database_code               2212011
_cod_database_fobs_code          2212011