Capturing a metastable chiral polymorph of an achiral molecule?hexa-O-benzoyl-myo-inositol
Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S.; Chemical Communications  (2004) 2530–2531; doi:10.1039/b410051d

data_7111458
_publ_section_title
;
 Capturing a metastable chiral polymorph of an achiral
 molecule?hexa-O-benzoyl-myo-inositol
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2530
_journal_page_last               2531
_journal_paper_doi               10.1039/b410051d
_journal_year                    2004
_chemical_formula_moiety         'C48 H36 O12, 1.75(C H2 Cl2), 0.25(H2 O)'
_chemical_formula_sum            'C49.75 H40 Cl3.5 O12.25'
_chemical_formula_weight         957.89
_chemical_name_common            Hexa-O-benzoyl-myo-inositol
_chemical_name_systematic        Hexa-O-benzoyl-myo-inositol
_space_group_IT_number           2
_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                104.827(2)
_cell_angle_beta                 101.516(2)
_cell_angle_gamma                117.970(2)
_cell_formula_units_Z            2
_cell_length_a                   13.961(2)
_cell_length_b                   14.214(2)
_cell_length_c                   15.134(2)
_cell_measurement_reflns_used    5446
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.082
_cell_measurement_theta_min      2.226
_cell_volume                     2377.6(6)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'SHELXTL, ORTEP3, MERCURY 1.2.1'
_computing_publication_material  'SHELXTL, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11397
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_correction_T_min  0.8355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'bruker sadabs'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             985
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         8203
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1107P)^2^+0.9594P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                6151
_reflns_number_total             8203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410051dsup1.cif
_cod_data_source_block           FormIII
_cod_depositor_comments
;
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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2377.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49.75 H40 Cl3.50 O12.25'
_cod_database_code               7111458