A photoreactive crystalline quasiracemate.
Grove, Rebecca C.; Malehorn, Steven H.; Breen, Meghan E.; Wheeler, Kraig A.; Chemical communications (Cambridge, England) 46 (2010) 7322–7324; doi:10.1039/c0cc02775h

data_7105663
_publ_section_title
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 A photoreactive crystalline quasiracemate.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7322
_journal_page_last               7324
_journal_paper_doi               10.1039/c0cc02775h
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C25 H28 N2 O12 S2'
_chemical_formula_sum            'C25 H28 N2 O12 S2'
_chemical_formula_weight         612.61
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.171(3)
_cell_angle_beta                 84.518(3)
_cell_angle_gamma                86.427(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3133(3)
_cell_length_b                   8.2316(3)
_cell_length_c                   11.5670(4)
_cell_measurement_reflns_used    2946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.400
_cell_measurement_theta_min      3.750
_cell_volume                     691.57(5)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction
;
SAINT (Bruker, 2009) and XPREP (Bruker, 2009)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6649
_diffrn_reflns_theta_full        67.35
_diffrn_reflns_theta_max         67.35
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.5854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.3149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2808
_reflns_number_total             3209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02775H.TXT
_cod_data_source_block           kaw36
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Adding full bibliography for 7105662--7105665.cif.
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_cod_original_cell_volume        691.57(4)
_cod_database_code               7105663