Substituent effect on the transition from ionic to covalent bonding in triphenylphosphonium ylide derivatives: reactivity of 3-methyl-2,2,2-triphenyl-2H-cyclohepta[d][1,2λ5]oxaphosphole with heterocumulenes
Naya, Shin-ichi; Nitta, Makoto; Journal of the Chemical Society, Perkin Transactions 2  (2002) 1017–; doi:10.1039/b109076n

data_7204275
_publ_section_title
;
 Substituent effect on the transition from ionic to covalent bonding in
 triphenylphosphonium ylide derivatives: reactivity of
 3-methyl-2,2,2-triphenyl-2H-cyclohepta[d][1,2\l5]oxaphosphole with
 heterocumulenes
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1017
_journal_paper_doi               10.1039/b109076n
_journal_year                    2002
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C26 H21 O P '
_chemical_formula_sum            'C26 H21 O P'
_chemical_formula_weight         380.427
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.54
_cell_length_b                   17.50
_cell_length_c                   13.35
_cell_measurement_temperature    298
_cell_volume                     4097.782
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       KappaCCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.02598
_diffrn_orient_matrix_UB_12      0.04824
_diffrn_orient_matrix_UB_13      -0.02088
_diffrn_orient_matrix_UB_21      -0.02638
_diffrn_orient_matrix_UB_22      0.00237
_diffrn_orient_matrix_UB_23      0.06635
_diffrn_orient_matrix_UB_31      0.04336
_diffrn_orient_matrix_UB_32      0.03055
_diffrn_orient_matrix_UB_33      0.02786
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4529
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prisms
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                3524
_reflns_number_total             3689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109076n.txt
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4095.59
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C26 H21 O P '
_cod_database_code               7204275