Steric and Electronic Influences of Buchwald-Type Alkyl-JohnPhos Ligands.
Kendall, Alexander J.; Zakharov, Lev N.; Tyler, David R.; Inorganic chemistry 55 (2016) 3079–3090; doi:10.1021/acs.inorgchem.5b02996

data_4347308
_publ_section_title
;
 Steric and Electronic Influences of Buchwald-Type Alkyl-JohnPhos Ligands.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3079
_journal_page_last               3090
_journal_paper_doi               10.1021/acs.inorgchem.5b02996
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C14 H15 P'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                78.752(3)
_cell_angle_beta                 80.116(3)
_cell_angle_gamma                79.644(3)
_cell_formula_units_Z            4
_cell_length_a                   7.9111(5)
_cell_length_b                   11.4369(8)
_cell_length_c                   13.9141(9)
_cell_measurement_reflns_used    8260
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      56.00
_cell_measurement_theta_min      2.17
_cell_volume                     1202.40(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.507
_diffrn_source                   'seated tube'
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0416P)^2^+0.3931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4507
_reflns_number_total             5817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02996_si_002.cif
_cod_data_source_block           mo_dtr27_0m
_cod_database_code               4347308
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2013-4
_shelx_res_checksum              63873
_shelx_hkl_checksum              54988