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_4082233
_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            'C36 H33 Cl6 Fe N4'
_chemical_formula_weight         790.21
_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                114.355(2)
_cell_angle_beta                 95.332(2)
_cell_angle_gamma                103.045(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8102(4)
_cell_length_b                   13.0820(4)
_cell_length_c                   13.9126(4)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.17
_cell_volume                     1865.32(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30147
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.865
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7568
_refine_ls_number_restraints     533
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0607
_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^)+(0.1000P)^2^+0.7794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                4973
_reflns_number_total             7568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401145s_si_002.cif
_cod_data_source_block           complex1
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1865.31(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082233