The solid state conformation of oxo stabilised ylides: X-ray structures of four new polyoxo phosphorus ylides
Aitken, R. Alan; Karodia, Nazira; Lightfoot, Philip; Journal of the Chemical Society, Perkin Transactions 2  (2000) 333–; doi:10.1039/a905747a

data_7203874
_publ_section_title
;
 The solid state conformation of oxo stabilised ylides: X-ray
 structures of four new polyoxo phosphorus ylides
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              333
_journal_paper_doi               10.1039/a905747a
_journal_year                    2000
_chemical_formula_sum            'C35.5 H26 Cl O4 P'
_chemical_formula_weight         583.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Nov  9 13:49:00 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                101.15(1)
_cell_angle_beta                 115.38(1)
_cell_angle_gamma                91.95(1)
_cell_formula_units_Z            2
_cell_length_a                   11.681(2)
_cell_length_b                   14.540(2)
_cell_length_c                   10.415(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      28.7
_cell_volume                     1554.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.03500
_diffrn_orient_matrix_UB_12      -0.02750
_diffrn_orient_matrix_UB_13      0.08807
_diffrn_orient_matrix_UB_21      0.08892
_diffrn_orient_matrix_UB_22      0.01946
_diffrn_orient_matrix_UB_23      0.01603
_diffrn_orient_matrix_UB_31      0.00198
_diffrn_orient_matrix_UB_32      0.06217
_diffrn_orient_matrix_UB_33      0.06255
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.83
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5758
_diffrn_reflns_theta_max         25.01
_diffrn_standards_decay_%        -1.08
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             606.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.47
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   7.958
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.1156
_refine_ls_shift/esd_max         0.8177
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.1556
_reflns_number_observed          3569
_reflns_number_total             5464
_reflns_observed_criterion       3.00
_cod_data_source_file            a905747a.txt
_cod_data_source_block           Aitken_No.8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 70 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1554.5(6)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C35.50 H26 Cl O4 P '
_cod_database_code               7203874