Weak Ferromagnetism in Chiral 3-Dimensional Oxalato-Bridged Cobalt(II) Compounds. Crystal Structure of [Co(bpy)3][Co2(ox)3]ClO4
María Hernández-Molina; Francesc Lloret; Catalina Ruiz-Pérez; Miguel Julve; Inorganic Chemistry 37 (1998) 4131–4135; doi:10.1021/ic980306v

data_4322937
_publ_contact_author
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     Dra Catalina Ruiz-P\'erez
     Grupo de Rayos X, Dpto. F\'isica Fundamental y Experimental
     Universidad de La Laguna
     E-38208 La Laguna. Tenerife
     Canary Islands, Spain
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_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_fax         '34 22 256973'
_publ_contact_author_phone       '34 22 318300'
_publ_section_title
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 Weak Ferromagnetism in Chiral 3-Dimensional Oxalato-Bridged Cobalt(II)
 Compounds. Crystal Structure of [Co(bpy)3][Co2(ox)3]ClO4
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4131
_journal_page_last               4135
_journal_paper_doi               10.1021/ic980306v
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C18 H12 Cl0.5 Co1.5 N3 O8'
_chemical_formula_weight         504.43
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           213
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.287(2)
_cell_length_b                   15.287(2)
_cell_length_c                   15.287(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3572.5(8)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1992)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe AED4'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         difactometer
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.1576
_diffrn_reflns_av_sigmaI/netI    0.1248
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2809
_diffrn_reflns_theta_max         59.18
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    12.271
_exptl_absorpt_correction_T_max  0.145
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.00012(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.898
_refine_ls_goodness_of_fit_obs   0.995
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.605
_refine_ls_restrained_S_obs      0.995
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_obs          0.0523
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2023
_refine_ls_wR_factor_obs         0.0958
_reflns_number_observed          511
_reflns_number_total             869
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980306v.cif
_cod_data_source_block           x3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C18 H12 Cl0.50 Co1.50 N3 O8'
_cod_database_code               4322937