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_4326964
_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         'C37.72 H45.48 Cl3.62 F6 N6 Ru S Sb '
_chemical_formula_sum            'C37.72 H45.48 Cl3.62 F6 N6 Ru S Sb'
_chemical_formula_weight         1080.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.532(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   26.4182(19)
_cell_length_b                   13.1752(3)
_cell_length_c                   27.9765(16)
_cell_measurement_reflns_used    9217
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      65.1
_cell_measurement_theta_min      6.5
_cell_volume                     8786.7(10)
_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 22
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku SATURN944+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29865
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.643
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2009)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4322.72
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7430
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1064P)^2^+14.3264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2184
_reflns_number_gt                4453
_reflns_number_total             7430
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic200950e_si_002_1.cif
_cod_data_source_block           Ru(terpy)(tbbipy)(SCN)
_cod_original_cell_volume        8786.7(8)
_cod_original_formula_sum        'C37.72 H45.48 Cl3.62 F6 N6 Ru S Sb '
_cod_database_code               4326964