A Multifaceted Cage Cluster, [CoII6O12⊃ X]−(X = Cl−or F−): Halide Template Effect and Frustrated Magnetism
Chen, Qing; Zeng, Ming-Hua; Wei, Lian-Qiang; Kurmoo, Mohamedally; Chemistry of Materials 22 (2010) 4328–; doi:10.1021/cm1014459

data_4000908
_publ_section_title
;
 A Multifaceted Cage Cluster, [CoII6O12&#x2283; X]&#x2212;(X =
 Cl&#x2212;or F&#x2212;): Halide Template Effect and Frustrated Magnetism
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4328
_journal_paper_doi               10.1021/cm1014459
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'C29 H27 Co N7 O9'
_chemical_formula_weight         676.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.756(4)
_cell_angle_beta                 77.772(3)
_cell_angle_gamma                85.484(4)
_cell_formula_units_Z            2
_cell_length_a                   10.680(2)
_cell_length_b                   11.343(3)
_cell_length_c                   12.629(3)
_cell_measurement_reflns_used    5046
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.7
_cell_volume                     1435.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10340
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
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_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5046
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_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^)+(0.1137P)^2^+1.6789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                3111
_reflns_number_total             5046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1014459_si_002.cif
_cod_data_source_block           co_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multi-scan '
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1435.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000908