Bonding in phosphorus ylides: topological analysis of experimental charge density distribution in triphenylphosphonium benzylide †
Yufit, Dmitrii S.; Howard, Judith A. K.; Davidson, Matthew G.; Journal of the Chemical Society, Perkin Transactions 2  (2000) 249–; doi:10.1039/a908099f

data_7203918
_publ_contact_author             'Dr. D.S.Yufit'
_publ_section_title
;
 Bonding in phosphorus ylides: topological analysis of experimental
 charge density distribution in triphenylphosphonium
 benzylide&#x200A;&#x2020;
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              249
_journal_paper_doi               10.1039/a908099f
_journal_year                    2000
_chemical_formula_sum            'C25 H21 P'
_chemical_formula_weight         352.9
_chemical_name_systematic
;
triphenylphosphonium benzylide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.52(1)
_cell_angle_gamma                90.00
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_cell_length_a                   9.397(1)
_cell_length_b                   10.968(1)
_cell_length_c                   18.397(1)
_cell_measurement_temperature    100.0(1)
_cell_volume                     1895.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XD; Koritsanszky et al, (1995)'
_computing_publication_material  'XD; Koritsanszky et al, (1995)'
_computing_structure_refinement  'XD; Koritsanszky et al, (1995)'
_computing_structure_solution    SHELXTL
_diffrn_measurement_device       'Bruker SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            99436
_diffrn_reflns_theta_max         54.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.15
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.72
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10024
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.0200(Fo^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.017
_reflns_number_gt                10024
_reflns_number_total             22695
_reflns_observed_criterion       >2.5sigma(I)
_cod_data_source_file            a908099f.txt
_cod_data_source_block           DMAT1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0200(Fo^2^)^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^2^)+(0.0200(Fo^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1895.8(1)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7203918