Ligand-controlled insertion regioselectivity accelerates copolymerisation of ethylene with methyl acrylate by cationic bisphosphine monoxide‒palladium catalysts
Mitsushige, Yusuke; Carrow, Brad P.; Ito, Shingo; Nozaki, Kyoko; Chem. Sci. 7 (2016) 737–; doi:10.1039/C5SC03361F

data_1540489
_publ_section_title
;
 Ligand-controlled insertion regioselectivity accelerates copolymerisation
 of ethylene with methyl acrylate by cationic bisphosphine
 monoxide--palladium catalysts
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              737
_journal_paper_doi               10.1039/C5SC03361F
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C38 H44 F6 N O3 P2 Pd, F6 P'
_chemical_formula_sum            'C38 H44 F12 N O3 P3 Pd'
_chemical_formula_weight         990.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-06-25 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
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_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57538
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_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       Block
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_refine_ls_R_factor_all          0.0900
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_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+42.7860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7574
_reflns_number_total             8117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc03361f2.cif
_cod_data_source_block           CF3MA21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1540485--1540489.cif.
;
_cod_database_code               1540489
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.968
_shelxl_version_number           2014/6
_shelx_res_checksum              16030