Thiocyanate Linkage Isomerism in a Ruthenium Polypyridyl Complex
Timothy P. Brewster; Wendu Ding; Nathan D. Schley; Nilay Hazari; Victor S. Batista; Robert H. Crabtree; Inorganic Chemistry 50 (2011) 11938–11946; doi:10.1021/ic200950e

data_4326965
_publ_contact_author_email       robert.crabtree@yale.edu
_publ_contact_author_fax         '+203 432 6144'
_publ_contact_author_name        'Dr. Robert H Crabtree'
_publ_contact_author_phone       '+203 432 3925'
_publ_section_title
;
 Thiocyanate Linkage Isomerism in a Ruthenium Polypyridyl Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11938
_journal_page_last               11946
_journal_paper_doi               10.1021/ic200950e
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C40 H47 Cl6 F6 N6 Ru S Sb '
_chemical_formula_sum            'C40 H47 Cl6 F6 N6 Ru S Sb'
_chemical_formula_weight         1193.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.298(8)
_cell_angle_beta                 94.668(7)
_cell_angle_gamma                98.865(7)
_cell_formula_units_Z            2
_cell_length_a                   9.03868(17)
_cell_length_b                   14.3405(3)
_cell_length_c                   19.7694(14)
_cell_measurement_reflns_used    20956
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      65.0
_cell_measurement_theta_min      6.5
_cell_volume                     2365.4(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 11.11
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26219
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_exptl_absorpt_coefficient_mu    11.157
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.39
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7650
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0802P)^2^+5.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                6287
_reflns_number_total             7650
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic200950e_si_002_2.cif
_cod_data_source_block           Ru(terpy)(tbbipy)(NCS)
_cod_original_cell_volume        2365.45(18)
_cod_original_formula_sum        'C40 H47 Cl6 F6 N6 Ru S Sb '
_cod_database_code               4326965