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_4079885
_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         'C64 H60 N3 O12 P5 Ru '
_chemical_formula_sum            'C64 H60 N3 O12 P5 Ru'
_chemical_formula_weight         1319.13
_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
_cell_angle_beta                 92.252(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.593(2)
_cell_length_b                   17.404(4)
_cell_length_c                   32.494(7)
_cell_measurement_reflns_used    16121
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5986(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9860
_diffrn_measured_fraction_theta_max 0.9860
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            44590
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       296.4(13)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     827
_refine_ls_number_reflns         9491
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[2.7700\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                9491
_reflns_number_total             13555
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om3009926_si_001.cif
_cod_data_source_block           '_9c.2MeOH'
_cod_original_cell_volume        5985.8(23)
_cod_original_formula_sum        'C64 H60 N3 O12 P5 Ru '
_cod_database_code               4079885