Optimizing ligand structure for low-loading and fast catalysis for alkynyl-alcohol and -amine cyclization.
Stubbs, James M.; Bridge, Benjamin J.; Blacquiere, Johanna M.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7928–7937; doi:10.1039/c9dt01870k

data_7701592
_publ_section_title
;
 Optimizing ligand structure for low-loading and fast catalysis for
 alkynyl-alcohol and -amine cyclization.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7928
_journal_page_last               7937
_journal_paper_doi               10.1039/c9dt01870k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C36 H54 F6 N3 P3 Ru'
_chemical_formula_weight         836.80
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-15 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.243(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         24.250
_diffrn_reflns_theta_min         2.556
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       needle
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_exptl_crystal_size_min          0.031
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_refine_diff_density_min         -0.833
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6050
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+11.8552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5206
_reflns_number_total             6050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01870k2.cif
_cod_data_source_block           b18213
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7701592
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              4827