Crystal Structures and Magnetic Properties of Two Octacyanotungstate(IV) and (V)-Cobalt(II) Three-Dimensional Bimetallic Frameworks
Juan Manuel Herrera; Anne Bleuzen; Yves Dromzée; Miguel Julve; Francesc Lloret; Michel Verdaguer; Inorganic Chemistry 42 (2003) 7052–7059; doi:10.1021/ic034188+

data_4327461
_publ_contact_author
;
Michel Verdaguer                             
;
_publ_contact_author_email       ' miv@ccr.jussieu.fr '
_publ_contact_author_fax         ' 0033 1 44 27 38 41 '
_publ_contact_author_phone       ' 0033 1 44 27 30 59 '
_publ_section_title
;
 Crystal Structures and Magnetic Properties of Two Octacyanotungstate(IV)
 and (V)-Cobalt(II) Three-Dimensional Bimetallic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7052
_journal_page_last               7059
_journal_paper_doi               10.1021/ic034188+
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        ?
_chemical_formula_moiety         ' C16 H20 W2 Co3 N16 O10'
_chemical_formula_sum            'C16 H20 Co3 N16 O10 W2'
_chemical_formula_weight         1140.936
_chemical_name_systematic
;
 ter(trans diaqua cobalt(II) ) di(octacyanotungstate(V) )
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   No
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.543(5)
_cell_length_b                   16.054(6)
_cell_length_c                   15.631(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     3398(3)
_diffrn_ambient_temperature      295
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2287
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        3.24
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.39
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    2.23
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             2059.99
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.41
_refine_ls_extinction_coef       8.9(31)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0799
_refine_ls_hydrogen_treatment
;
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1711
_refine_ls_R_factor_obs          0.0328
_refine_ls_shift/esd_max         0.023818
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0321
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_observed          1711
_reflns_number_total             2137
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic0341882Brom20030910_044411_2.cif
_cod_data_source_block           C16H20W2Co3N16O10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct_Methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3398.(3)
_cod_original_sg_symbol_H-M      'C m c a '
_cod_original_formula_sum        ' C16 H20 W2 Co3 N16 O10'
_cod_database_code               4327461