Reactivity of Bis(pyridyl)-N-alkylaminato Methylpalladium Complexes toward Ethylene: Insights from Experiment and Theory
Swarts, Andrew J.; Zheng, Feng; Smith, Vincent J.; Nordlander, Ebbe; Mapolie, Selwyn F.; Organometallics 33 (2014) 2247–; doi:10.1021/om5001293

data_4083072
_publ_section_title
;
 Reactivity of Bis(pyridyl)-N-alkylaminato Methylpalladium Complexes
 toward Ethylene: Insights from Experiment and Theory
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2247
_journal_paper_doi               10.1021/om5001293
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C32 H12 B F24, C16 H18 N3 Pd'
_chemical_formula_sum            'C48 H30 B F24 N3 Pd'
_chemical_formula_weight         1221.96
_chemical_name_common            3e-A
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 87.023(4)
_cell_angle_gamma                62.217(3)
_cell_formula_units_Z            2
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_cell_length_c                   16.199(4)
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_cell_measurement_theta_min      2.522
_cell_volume                     2432.0(10)
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_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28575
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.57
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11198
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_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+1.6932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                10264
_reflns_number_total             11198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5001293_si_001.cif
_cod_data_source_block           c:\3e-A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083070--4083072.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083072