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_4327460
_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 H32 W2 Co4 N16 O16 '
_chemical_formula_sum            'C16 H32 Co4 N16 O16 W2'
_chemical_formula_weight         1317.96
_chemical_name_systematic
;
 di(trans diaqua cobalt(II)) octacyanotungstate(IV)
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.710(3)
_cell_length_b                   11.710(3)
_cell_length_c                   13.003(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     1783.0(7)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_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  0.07
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2462
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        2.08
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.47
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    2.38
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             1180.66
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       7.3(27)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0800
_refine_ls_hydrogen_treatment
;
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         928
_refine_ls_R_factor_obs          0.0223
_refine_ls_shift/esd_max         0.001697
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0281
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_observed          928
_reflns_number_total             1120
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic0341882Brom20030910_044411_1.cif
_cod_data_source_block           C16H32W2Co4N16O16
_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        1783.1(6)
_cod_original_sg_symbol_H-M      'I 4/m '
_cod_original_formula_sum        ' C16 H32 W2 Co4 N16 O16 '
_cod_database_code               4327460