Crystal structure of the RuPhos ligand
Carsch, Kurtis M.; Ho, William; Lui, Kai Hin; Valtierra, Gregory; Dogutan, Dilek K.; Nocera, Daniel G.; Zheng, Shao-Liang; Acta Crystallographica Section E 77 (2021) 171–174; doi:10.1107/S2056989021000542

data_2243734
_publ_section_title
;
 Crystal structure of the RuPhos ligand
;
_journal_coeditor_code           MW2173
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              171
_journal_page_last               174
_journal_paper_doi               10.1107/S2056989021000542
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C30 H43 O2 P'
_chemical_formula_moiety         'C30 H43 O2 P'
_chemical_formula_sum            'C30 H43 O2 P'
_chemical_formula_weight         466.61
_chemical_name_common            RuPhos
_chemical_name_systematic
;
2-Dicyclohexylphosphanyl-2',6'-bis(propan-2-yloxy)biphenyl
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                71.2052(8)
_cell_angle_beta                 85.1144(8)
_cell_angle_gamma                87.9801(9)
_cell_formula_units_Z            4
_cell_length_a                   9.6160(4)
_cell_length_b                   15.8209(7)
_cell_length_c                   19.0324(9)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.23
_cell_volume                     2731.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008); Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55802
_diffrn_reflns_theta_full        25.088
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_min         1.360
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS2016/2</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         9733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0678P)^2^+0.4429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                7694
_reflns_number_total             9733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2173sup1.cif
_cod_data_source_block           I
_cod_database_code               2243734
_cod_database_fobs_code          2243734
_shelx_hkl_checksum              6618
_shelx_res_checksum              96795