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_7009627
_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_moiety         C14H14NOP
_chemical_formula_sum            'C14 H14 N O P'
_chemical_formula_weight         243.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.513(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.094(1)
_cell_length_b                   9.5744(5)
_cell_length_c                   17.020(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      18.4
_cell_volume                     1307.65(19)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3021
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9087
_exptl_absorpt_correction_type   psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.303
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.424
_refine_ls_goodness_of_fit_obs   1.232
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.032
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.076
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1725
_reflns_number_total             2822
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            b002386h.txt
_cod_data_source_block           ST966
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1307.5(3)
_cod_original_formula_sum        C14H14NOP
_cod_database_code               7009627