Angle-Dependent Electronic Effects in 4,4'-Bipyridine-Bridged Ru3 Triangle and Ru4 Square Complexes
Louise A. Berben; Mary C. Faia; Nathan R. M. Crawford; Jeffrey R. Long; Inorganic Chemistry 45 (2006) 6378–6386; doi:10.1021/ic060570l

data_4346002
_publ_section_title
;
 Angle-Dependent Electronic Effects in 4,4'-Bipyridine-Bridged Ru3
 Triangle and Ru4 Square Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6378
_journal_page_last               6386
_journal_paper_doi               10.1021/ic060570l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
;
'3(C8 H20 N4 Ru1 C10 H8 N2), Cl6, 31(H2 O), (C4 H8 O)'
;
_chemical_formula_sum            'C58 H154 Cl6 N18 O32 Ru3'
_chemical_formula_weight         2131.90
_space_group_IT_number           189
_space_group_name_Hall           'P -6 -2'
_space_group_name_H-M_alt        'P -6 2 m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   19.0160(13)
_cell_length_b                   19.0160(13)
_cell_length_c                   8.9761(9)
_cell_measurement_reflns_used    595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.43
_cell_volume                     2811.0(4)
_computing_cell_refinement
;
  'SMART (Siemens, 1995), SAINT (Siemens, 1995)'
;
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
  'SAINT (Siemens, 1995), XPREP (Siemens, 1995)'
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       'omega scans with profile analysis'
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12600
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_correction_T_min  0.9119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(9)
_refine_ls_extinction_coef       0.0058(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    construct
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_obs          0.0437
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1120
_refine_ls_wR_factor_obs         0.1083
_reflns_number_observed          1569
_reflns_number_total             1803
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic060570lsi20060602_120415.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-62m
_cod_database_code               4346002