A Co16 cluster and a 1-D Mn chain complex supported by benzohydroxamic acid.
Cao, Yanyuan; Chen, Yanmei; Li, Lei; Gao, Dandan; Liu, Wei; Hu, Hailiang; Li, Wu; Li, Yahong; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10912–10918; doi:10.1039/c3dt51140e

data_7023296
_publ_section_title
;
 A Co16 cluster and a 1-D Mn chain complex supported by benzohydroxamic
 acid.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10912
_journal_page_last               10918
_journal_paper_doi               10.1039/c3dt51140e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C56 H42 Co3 N6 O12'
_chemical_formula_sum            'C3.5 H2.62 Co0.19 N0.37 O0.75'
_chemical_formula_weight         72.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.012(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   11.1144(8)
_cell_length_b                   10.4303(8)
_cell_length_c                   22.0911(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2546.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17607
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.8273
_exptl_absorpt_correction_T_min  0.7325
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4402
_reflns_number_total             6349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51140e.txt
_cod_data_source_block           a
_cod_original_formula_sum        'C3.50 H2.62 Co0.19 N0.37 O0.75'
_cod_database_code               7023296