Mannose derived hexacoordinated phosphate ‒ a generally efficient chiral anion for asymmetric applications
Pérollier, Céline; Constant, Samuel; Jodry, Jonathan J.; Bernardinelli, Gérald; Lacour, Jérôme; Chemical Communications (Cambridge, United Kingdom)  (2003) 2014–2015; doi:10.1039/b305169b

data_7113584
_publ_section_title
;
 Mannose derived hexacoordinated phosphate -- a generally efficient chiral
 anion for asymmetric applications
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2014
_journal_page_last               2015
_journal_paper_doi               10.1039/b305169b
_journal_year                    2003
_chemical_formula_moiety         '(C26 H16 O10 P Cl8) (C2 H8 N) (C3 H6 O)'
_chemical_formula_sum            'C31 H30 Cl8 N O11 P'
_chemical_formula_weight         907.2
_chemical_name_systematic
;
Dimethylammonium (\L)-Bis[3,4,5,6-tetrachlorobenzene-1,2-diolato]
[D-6-Methoxy-2-phenyl-hexahydro-pyrano[3,2-d][1,3]dioxine-7,8-
diolato]phosphate acetone solvate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2003-03-25
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2003-03-25
_cell_angle_alpha                90.00000
_cell_angle_beta                 110.117(7)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   18.5028(13)
_cell_length_b                   16.1920(8)
_cell_length_c                   14.6519(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.55
_cell_volume                     4121.9(5)
_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_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .046
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31887
_diffrn_reflns_theta_max         28.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .64
_exptl_absorpt_correction_T_max  .9235
_exptl_absorpt_correction_T_min  .8679
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .16
_refine_diff_density_max         .555
_refine_diff_density_min         -.339
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   .01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.80(3)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     511
_refine_ls_number_reflns         5943
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .173
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .036
_reflns_number_gt                5943
_reflns_number_total             9336
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_duplicate_entry             7103843
_cod_data_source_file            b305169b.txt
_cod_data_source_block           PERO
_cod_depositor_comments
;
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      'C 2'
_cod_original_formula_sum        'C31 H30 N O11 P Cl8'
_cod_database_code               7113584