Hybrid Cobalt Hydroxyoxalate Material Containing 3D Co-O-Co Connectivity and Showing Ferrimagnetic Ordering
Xian-Ming Zhang; Xu-Hui Zhang; Hai-Shun Wu; Ming-Liang Tong; Seik Weng Ng; Inorganic Chemistry 47 (2008) 7462–7464; doi:10.1021/ic8012014

data_4306358
_publ_contact_author
;
      'Zhang, Xian-Ming'
      School of Chemistry & Material Science
      Shanxi Normal University
      Linfen 041004
      Shanxi Province
      P. R. China
;
_publ_contact_author_email       zhangxm@dns.sxnu.edu.cn
_publ_contact_author_fax         86-357-2051402
_publ_contact_author_phone       86-357-2051402
_publ_section_title
;
Hybrid Cobalt Hydroxyoxalate Material Containing 3D Co-O-Co
Connectivity and Showing Ferrimagnetic Ordering
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7462
_journal_page_last               7464
_journal_paper_doi               10.1021/ic8012014
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C6 H21 Co14 K O34'
_chemical_formula_weight         1501.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   13.7651(2)
_cell_length_b                   13.7651(2)
_cell_length_c                   19.7522(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3241.19(8)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41893
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    7.204
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_correction_T_min  0.5964
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1997'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic plate'
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.813
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.285
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+18.0810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                4389
_reflns_number_total             4964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8012014_si_001.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3241.19(7)
_cod_database_code               4306358