TRISPHAT-N: A Chiral Hexacoordinated Phosphate Anion with Unique Asymmetric Coordinating Properties
Constant, Samuel; Frantz, Richard; Müller, Jessica; Bernardinelli, Gérald; Lacour, Jérôme; Organometallics 26 (2007) 2141–; doi:10.1021/om070074k

data_4073105
_publ_contact_author
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     Dr Gerald Bernardinelli
     Laboratory of X-ray Crystallography
     University of Geneva
     24, quai E. Ansermet
     CH - 1211 Geneva 4
     Switzerland
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_publ_section_title
;
 TRISPHAT-N:&#x00A0; A Chiral Hexacoordinated Phosphate Anion with Unique
 Asymmetric Coordinating Properties
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2141
_journal_paper_doi               10.1021/om070074k
_journal_volume                  26
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
 (C26 H29 N2 O), (C17 H2 Cl9 N O6 P), C3 H6 O
;
_chemical_formula_sum            'C46 H37 Cl9 N3 O8 P'
_chemical_formula_weight         1109.9
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2004-05-27
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2007-01-19
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.5179(5)
_cell_length_b                   19.1156(11)
_cell_length_c                   23.1645(11)
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      4.1
_cell_volume                     5100.2(4)
_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  .095
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64539
_diffrn_reflns_theta_full        25.9
_diffrn_reflns_theta_max         25.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .58
_exptl_absorpt_correction_T_max  .9427
_exptl_absorpt_correction_T_min  .8971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .15
_refine_diff_density_max         .637
_refine_diff_density_min         -.383
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -.02(9)
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.65(2)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     636
_refine_ls_number_reflns         4195
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .007
_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         .034
_reflns_Friedel_coverage         .90
_reflns_number_gt                4195
_reflns_number_total             9948
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            om070074ksi20070124_082118.cif
_cod_data_source_block           SAMC
_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      'P 212121'
_cod_database_code               4073105