Facile and Selective Synthetic Approach for Ruthenium Complexes Utilizing a Molecular Sieve Effect in the Supporting Ligand
Oyama, D.; Fukuda, A.; Yamanaka, T.; Takase, T.; Inorganics 1 (2013) 32–45; doi:10.3390/inorganics1010032

data_1556448
_publ_section_title
;
 Facile and Selective Synthetic Approach for Ruthenium Complexes Utilizing
 a Molecular Sieve Effect in the Supporting Ligand
;
_journal_name_full               Inorganics
_journal_page_first              32
_journal_page_last               45
_journal_paper_doi               10.3390/inorganics1010032
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C64 H48 F12 N6 P4 Ru '
_chemical_formula_sum            'C64 H48 F12 N6 P4 Ru'
_chemical_formula_weight         1354.07
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.8336(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.1743(4)
_cell_length_b                   16.1763(4)
_cell_length_c                   21.0790(4)
_cell_measurement_reflns_used    31140
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     5801.4(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'CrystalStructure 3.8'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      296(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46099
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2744.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.87
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6010 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     785
_refine_ls_number_reflns         12645
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0930P)^2^+24.6122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2164
_reflns_number_gt                8053
_reflns_number_total             12645
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            complex_3.cif
_cod_data_source_block           '[Ru(dnp)(PPh3)2(C6H5CN)](PF6)2'
_cod_original_cell_volume        5801.5(2)
_cod_original_formula_sum        'C64 H48 F12 N6 P4 Ru '
_cod_database_code               1556448