Coordination properties of novel hemilabile acetamide-derived P,O phosphine ligands. Crystal structures of Ph2PNHC(O)Me and [PdMe{PPh2NHC(O)Me}{PPh2NHC(O)Me}][O3SCF3] †
Braunstein, Pierre; Frison, Céline; Morise, Xavier; Adams, Richard D.; Journal of the Chemical Society, Dalton Transactions  (2000) 2205–; doi:10.1039/b002386h

data_7009626
_publ_section_title
;
 Coordination properties of novel hemilabile acetamide-derived P,O
 phosphine ligands. Crystal structures of Ph2PNHC(O)Me and
 [&#xE010;PdMe{PPh2NHC(O&#xE011;)Me}{PPh2NHC(O)Me}][O3SCF3]&#x200A;&#x2020;
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2205
_journal_paper_doi               10.1039/b002386h
_journal_year                    2000
_chemical_formula_sum            'C30 H31 F3 N2 O5 P2 Pd S'
_chemical_formula_weight         756.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             1999-03-27
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 92.21(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.542(1)
_cell_length_b                   15.538(4)
_cell_length_c                   22.717(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      5.1
_cell_measurement_theta_min      2.3
_cell_volume                     3365.6(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SAPI91 (Fan, 1991)
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00718
_diffrn_orient_matrix_UB_12      -0.02853
_diffrn_orient_matrix_UB_13      -0.03941
_diffrn_orient_matrix_UB_21      0.02319
_diffrn_orient_matrix_UB_22      0.05586
_diffrn_orient_matrix_UB_23      -0.01942
_diffrn_orient_matrix_UB_31      0.10191
_diffrn_orient_matrix_UB_32      -0.01471
_diffrn_orient_matrix_UB_33      0.00349
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02033
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4623
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.02
_diffrn_reflns_theta_min         0.89
_diffrn_standards_decay_%        -0.10
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            --------------------
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ----------
_exptl_crystal_F_000             1536.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.327
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     396
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/esd_max         0.0050
_refine_ls_shift/esd_mean        0.0120
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00093|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0511
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                2951
_reflns_number_total             4314
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b002386h.txt
_cod_data_source_block           afc6s.xtl_master_file
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00093|Fo|^2^]' 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) + 0.00093|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3365.8(9)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C30 H31 F3 N2 O5 P2 Pd S '
_cod_database_code               7009626