Syntheses of homochiral multinuclear ru complexes based on oligomeric bibenzimidazoles.
Yin, Jun; Elsenbaumer, Ronald L.; Inorganic chemistry 46 (2007) 6891–6901; doi:10.1021/ic062148a

data_4339854
_publ_section_title
;
 Syntheses of homochiral multinuclear ru complexes based on oligomeric
 bibenzimidazoles.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6891
_journal_page_last               6901
_journal_paper_doi               10.1021/ic062148a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C112.5 H88 F24 N24 O2 P4 Ru4'
_chemical_formula_weight         2792.23
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 116.578(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.457(5)
_cell_length_b                   38.583(13)
_cell_length_c                   14.127(4)
_cell_measurement_reflns_used    682
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.29
_cell_volume                     6560(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.3885
_diffrn_reflns_av_sigmaI/netI    1.3783
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49575
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    4.891
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2798
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1363
_refine_ls_number_reflns         18293
_refine_ls_number_restraints     1779
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.3270
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(11.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.2855
_reflns_number_gt                2275
_reflns_number_total             18293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062148a-file001.cif
_cod_data_source_block           ut
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C112.50 H88 F24 N24 O2 P4 Ru4'
_cod_database_code               4339854