A new cube-based dodecanuclear cobalt(ii) cluster with azide and tetrazolate ligands exhibiting ferromagnetic ordering.
Zhang, Xiu-Mei; Li, Peng; Gao, Wei; Liu, Jie-Ping; Gao, En-Qing; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13581–13585; doi:10.1039/c5dt02032h

data_7035486
_publ_section_title
;
 A new cube-based dodecanuclear cobalt(ii) cluster with azide and
 tetrazolate ligands exhibiting ferromagnetic ordering.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13581
_journal_page_last               13585
_journal_paper_doi               10.1039/c5dt02032h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C49 H84 Co12 N30 O31'
_chemical_formula_weight         2296.62
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-11 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.1591(15)
_cell_length_b                   17.1591(15)
_cell_length_c                   24.633(2)
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.079
_cell_measurement_theta_min      2.835
_cell_volume                     6281.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30817
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.5811
_exptl_absorpt_correction_T_min  0.5324
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
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_exptl_crystal_size_max          0.450
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.125
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_refine_ls_number_reflns         2103
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_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1253
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1064
_reflns_number_total             2103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02032h1.cif
_cod_data_source_block           t
_cod_depositor_comments          'Adding full bibliography for 7035486.cif.'
_cod_original_cell_volume        6281.2(12)
_cod_database_code               7035486
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.532
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_shelx_res_checksum              43079