Synthesis, Coordination Properties, and Catalytic Application of Triarylmethane-Monophosphines
Iwai, Tomohiro; Tanaka, Ryotaro; Sawamura, Masaya; Organometallics 35 (2016) 3959–; doi:10.1021/acs.organomet.6b00752

data_4086786
_publ_section_title
;
 Synthesis, Coordination Properties, and Catalytic Application of
 Triarylmethane-Monophosphines
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              3959
_journal_paper_doi               10.1021/acs.organomet.6b00752
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C37 H36 Cl3 O2 P Pd'
_chemical_formula_sum            'C37 H36 Cl3 O2 P Pd'
_chemical_formula_weight         756.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.029(7)
_cell_angle_beta                 65.152(7)
_cell_angle_gamma                74.163(9)
_cell_formula_units_Z            2
_cell_length_a                   12.0788(12)
_cell_length_b                   12.4978(16)
_cell_length_c                   13.3752(15)
_cell_measurement_reflns_used    5618
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     1692.8(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13004
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.122
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6582
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0534P)^2^+1.5349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5858
_reflns_number_total             6582
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om6b00752_si_002.cif
_cod_data_source_block           PdCl(p-allyl)(L2)
_cod_depositor_comments
'Adding full bibliography for 4086782--4086793.cif.'
_cod_database_code               4086786
_shelx_res_checksum              99306
_shelx_hkl_checksum              14295