Changing the Charge: Electrostatic Effects in Pd-Catalyzed Cross-Coupling
Chan, Allen L.; Estrada, Jess; Kefalidis, Christos E.; Lavallo, Vincent; Organometallics 35 (2016) 3257–; doi:10.1021/acs.organomet.6b00622

data_4088991
_publ_section_title
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 Changing the Charge: Electrostatic Effects in Pd-Catalyzed Cross-Coupling
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3257
_journal_paper_doi               10.1021/acs.organomet.6b00622
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C16 H50 B20 P2 Pd'
_chemical_formula_weight         627.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
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_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.27
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_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  0.1783
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            139053
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.771
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'light grey'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin needle frag'
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.049
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_refine_diff_density_max         1.367
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0718
_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^)+(0.0222P)^2^+96.3424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8483
_reflns_number_total             11980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00622_si_002.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        13077.6(17)
_cod_database_code               4088991
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
_shelx_res_checksum              78596
_shelx_hkl_checksum              10357