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_4088992
_publ_section_title
;
 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            'C36 H93 B22 Li O4 P2 Pd'
_chemical_formula_weight         1003.20
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_space_group_name_Hall           '-P 2ybc'
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_cell_angle_alpha                90
_cell_angle_beta                 115.8275(7)
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_cell_length_b                   16.5121(4)
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_cell_measurement_reflns_used    9361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.10
_cell_measurement_theta_min      2.33
_cell_volume                     5624.8(2)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_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
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_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_number            242731
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle frag'
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.556
_exptl_crystal_size_mid          0.144
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_refine_diff_density_max         1.122
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0485
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+6.3139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11862
_reflns_number_total             13958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00622_si_002.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088992
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2013-4
_shelx_res_checksum              99634
_shelx_hkl_checksum              81115