Transformations of Alkynes at a Cyclotriphosphato Ruthenium Complex
Kanao, Keiichiro; Ikeda, Yousuke; Kimura, Kazuhiro; Kamimura, Sou; Tanabe, Yoshiaki; Mutoh, Yuichiro; Iwasaki, Masakazu; Ishii, Youichi; Organometallics 32 (2013) 527–; doi:10.1021/om3009926

data_4079882
_publ_section_title
;
 Transformations of Alkynes at a Cyclotriphosphato Ruthenium Complex
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              527
_journal_paper_doi               10.1021/om3009926
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C57 H56 N3 O15 P5 Ru '
_chemical_formula_sum            'C57 H56 N3 O15 P5 Ru'
_chemical_formula_weight         1279.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.157(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.7266(14)
_cell_length_b                   24.522(5)
_cell_length_c                   21.930(3)
_cell_measurement_reflns_used    45646
_cell_measurement_temperature    108.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5767.2(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      108.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53367
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2632.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     780
_refine_ls_number_reflns         9875
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0081
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[5.2700\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0405
_reflns_number_gt                9875
_reflns_number_total             12638
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om3009926_si_001.cif
_cod_data_source_block           '_7a.MeOH.THF'
_cod_original_cell_volume        5767.1(16)
_cod_original_formula_sum        'C57 H56 N3 O15 P5 Ru '
_cod_database_code               4079882