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_4073106
_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
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 TRISPHAT-N:&#x00A0; A Chiral Hexacoordinated Phosphate Anion with Unique
 Asymmetric Coordinating Properties
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_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         'C43 H18 Cl13 Cu N3 O6 P, 2(C H Cl3)'
_chemical_formula_sum            'C45 H20 Cl19 Cu N3 O6 P'
_chemical_formula_weight         1466.7
_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             2005-03-21
_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                   14.4833(10)
_cell_length_b                   19.3609(18)
_cell_length_c                   20.7455(13)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      4.0
_cell_volume                     5817.2(8)
_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  .091
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72581
_diffrn_reflns_theta_full        25.9
_diffrn_reflns_theta_max         25.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  .8366
_exptl_absorpt_correction_T_min  .7810
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .15
_refine_diff_density_max         .914
_refine_diff_density_min         -.825
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   .00(3)
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.46(1)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     677
_refine_ls_number_reflns         6024
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .00043
_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         .040
_reflns_Friedel_coverage         .91
_reflns_number_gt                6024
_reflns_number_total             11264
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            om070074ksi20070124_082118.cif
_cod_data_source_block           MUEL
_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               4073106