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_4347309
_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            'C28 H30 Cl2 P2 Pd'
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_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 92.638(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   16.4230(17)
_cell_measurement_reflns_used    5493
_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      3.10
_cell_volume                     1368.8(3)
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_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         2.099
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4177
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_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.8398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02996_si_002.cif
_cod_data_source_block           mo_dt29_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347309
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2013-4
_shelx_res_checksum              25099
_shelx_hkl_checksum              39095