Initiation Steps for the Polymerization of Vinyl Ethers Promoted by Cationic Palladium Aqua Complexes
Chen, Chi-Li; Chen, Yi-Chun; Liu, Yi-Hong; Peng, Shie-Ming; Liu, Shiuh-Tzung; Organometallics 21 (2002) 5382–; doi:10.1021/om020662s

data_4077127
_publ_section_title
;
 Initiation Steps for the Polymerization of Vinyl Ethers Promoted by
 Cationic Palladium Aqua Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5382
_journal_paper_doi               10.1021/om020662s
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C31 H32 B F5 N O3 P Pd'
_chemical_formula_weight         709.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
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_cell_measurement_temperature    150(1)
_cell_volume                     3019.84(7)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
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_refine_diff_density_max         1.004
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6793
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_obs          0.0592
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+6.4729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1275
_refine_ls_wR_factor_obs         0.1166
_reflns_number_observed          5342
_reflns_number_total             6793
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om020662s.cif
_cod_data_source_block           ic6975
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+6.4729P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+6.4729P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077127