Ten-vertex {closo-2,1,10-FeC2B7} clusters with intramolecular imidate linkages: anchors for supramolecular construction
Franken, Andreas; McGrath, Thomas D.; Stone, F. Gordon A.; Dalton Transactions  (2009) 7353–7355; doi:10.1039/b910146b

data_7002210
_publ_section_title
;
 Ten-vertex {closo-2,1,10-FeC2B7} clusters with intramolecular imidate
 linkages: anchors for supramolecular construction
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7353
_journal_page_last               7355
_journal_paper_doi               10.1039/b910146b
_journal_year                    2009
_chemical_formula_moiety
;
C38 H26 B14 Co4 Fe2 N2 O18, 2(C4 H10 O)
;
_chemical_formula_sum            'C46 H46 B14 Co4 Fe2 N2 O20'
_chemical_formula_weight         1445.6
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 100.028(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5889(14)
_cell_length_b                   27.343(4)
_cell_length_c                   23.776(4)
_cell_measurement_reflns_used    2352
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.28
_cell_volume                     6138.6(16)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23290
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5603
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+6.5749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                3600
_reflns_number_total             5603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910146b.txt
_cod_data_source_block           6
_cod_original_cell_volume        6138.7(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002210