Self-Sorting Chiral Subcomponent Rearrangement During Crystallization
Marie Hutin; Christopher J. Cramer; Laura Gagliardi; Abdul Rehaman Moughal Shahi; Gérald Bernardinelli; Radovan Cerny; Jonathan R. Nitschke; Journal of the American Chemical Society 129 (2007) 8774–8780; doi:10.1021/ja070320j

data_4109641
_publ_contact_author
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     Dr Gerald Bernardinelli
     Laboratoire de Cristallographie
     Universite de Geneve
     24, quai E. Ansermet
     CH - 1211 Geneve 4
     Switzerland
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_publ_contact_author_email       gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_fax         '+41 22 379 61 08'
_publ_contact_author_phone       '+41 22 379 62 02'
_publ_section_title
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 Self-Sorting Chiral Subcomponent Rearrangement During Crystallization
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8774
_journal_page_last               8780
_journal_paper_doi               10.1021/ja070320j
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         '2(C20 H22 Cu N4 O4) , 2(B F4)'
_chemical_formula_sum            'C40 H44 B2 Cu2 F8 N8 O8'
_chemical_formula_weight         1065.6
_space_group_IT_number           50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2006-05-29
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2006-11-06
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   19.4766(10)
_cell_length_b                   11.8014(5)
_cell_length_c                   9.9226(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.8
_cell_volume                     2280.7(2)
_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  .075
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31592
_diffrn_reflns_theta_full        26.9
_diffrn_reflns_theta_max         26.91
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  .9593
_exptl_absorpt_correction_T_min  .7759
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          .372
_exptl_crystal_size_mid          .235
_exptl_crystal_size_min          .039
_refine_diff_density_max         1.364
_refine_diff_density_min         -.656
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.84(4)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1516
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .0005
_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         .037
_reflns_number_gt                1412
_reflns_number_total             2473
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            ja070320jsi20070121_123259.cif
_cod_data_source_block           MHHE
_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 b a n'
_cod_database_code               4109641