A Ruthenium‒Iron Bimetallic Supramolecular Cage withD4Symmetry from a Tetrapyridyl Iron(I) Metalloligand
Ryu, Ji Yeon; Lee, Ji Min; Park, Yu Jin; Nghia, Nguyen Van; Lee, Min Hyung; Lee, Junseong; Organometallics 32 (2013) 7272–; doi:10.1021/om401145s

data_4082234
_publ_section_title
;
 A Ruthenium--Iron Bimetallic Supramolecular Cage withD4Symmetry from a
 Tetrapyridyl Iron(I) Metalloligand
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7272
_journal_paper_doi               10.1021/om401145s
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C124 F24 Fe2 N8 O40 Ru8 S8'
_chemical_formula_weight         3874.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.075(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1459(6)
_cell_length_b                   25.1199(6)
_cell_length_c                   30.3639(8)
_cell_measurement_reflns_used    5117
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.16
_cell_measurement_theta_min      2.25
_cell_volume                     19179.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1269
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99662
_diffrn_reflns_theta_full        15.98
_diffrn_reflns_theta_max         15.98
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    0.928
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7472
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.217
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         9249
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      2.213
_refine_ls_R_factor_all          0.3334
_refine_ls_R_factor_gt           0.2263
_refine_ls_shift/su_max          3.673
_refine_ls_shift/su_mean         0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5499
_refine_ls_wR_factor_ref         0.6117
_reflns_number_gt                4561
_reflns_number_total             9249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401145s_si_002.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4082234