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_7203876
_publ_contact_author
;
   Dr RA Aitken
   School of Chemistry
   University of St Andrews
   St Andrews
   Fife
   KY16 9ST
;
_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            'C55.75 H44 O4 P2'
_chemical_formula_weight         839.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_audit_creation_date             'Wed Jul 14 13:12:00 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 102.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.65(1)
_cell_length_b                   15.601(5)
_cell_length_c                   19.141(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    493.2
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      6.9
_cell_volume                     9502(6)
_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      493.2
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_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.01253
_diffrn_orient_matrix_UB_12      0.05544
_diffrn_orient_matrix_UB_13      -0.02072
_diffrn_orient_matrix_UB_21      -0.00488
_diffrn_orient_matrix_UB_22      0.01693
_diffrn_orient_matrix_UB_23      0.04787
_diffrn_orient_matrix_UB_31      0.02841
_diffrn_orient_matrix_UB_32      0.02736
_diffrn_orient_matrix_UB_33      0.01237
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4238
_diffrn_reflns_theta_max         20.08
_diffrn_standards_decay_%        -6.62
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       ----------
_exptl_crystal_F_000             3524.00
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
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_reflns_number_observed          3178
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_reflns_observed_criterion       3.00
_cod_data_source_file            a905747a.txt
_cod_data_source_block           Aitken_No.10
_cod_depositor_comments
;
 Updating the space group operation list after consulting the original
 publication.

 The following duplicate operations were removed:
    '   +x,   +y,   +z'
    '   +x,   -y,1/2+z'

 The following operations were added:
    x+1/2,y+1/2,z
    x+1/2,-y+1/2,z+1/2

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 215 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        9500(6)
_cod_original_sg_symbol_H-M      'C c        '
_cod_original_formula_sum        'C55.75 H44 O4 P2 '
_cod_database_code               7203876