Vicinal diphosphoniums: electrostatic repulsion under covalent constraint
Abdalilah, Mohammed; Zurawinski, Remigiuz; Canac, Yves; Laleu, Benoît; Lacour, Jérôme; Lepetit, Christine; Magro, Germinal; Bernardinelli, Gérald; Donnadieu, Bruno; Duhayon, Carine; Mikolajczyk, Marian; Chauvin, Remi; Dalton Transactions  (2009) 8493–8508; doi:10.1039/b903933c

data_7002430
_publ_section_title
;
 Vicinal diphosphoniums: electrostatic repulsion under covalent
 constraint
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8493
_journal_page_last               8508
_journal_paper_doi               10.1039/b903933c
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C19 H18 P, C18 Cl12 O6 P'
_chemical_formula_sum            'C37 H18 Cl12 O6 P2'
_chemical_formula_weight         1045.9
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   17.6833(9)
_cell_length_b                   17.6833(9)
_cell_length_c                   11.4829(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      3.8
_cell_volume                     3109.6(3)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .042
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14385
_diffrn_reflns_theta_full        26.8
_diffrn_reflns_theta_max         26.8
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .925
_exptl_absorpt_correction_T_max  .9216
_exptl_absorpt_correction_T_min  .8505
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .11
_refine_diff_density_max         .308
_refine_diff_density_min         -.291
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   .00(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.28(2)
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2112
_refine_ls_R_factor_gt           .024
_refine_ls_shift/su_max          .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.00015(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .024
_reflns_Friedel_coverage         1.
_reflns_number_gt                2112
_reflns_number_total             3003
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b903933c.txt
_cod_data_source_block           BELA
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7002430