Crystal-to-crystal transformation amongst dimorphs of racemic 2,6-di-O-(p-halo benzoyl)-myo-inositol 1,3,5-orthoformates that achieves halogen bonding contacts
Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S.; CrystEngComm 10 (2008) 288–; doi:10.1039/b712528c

data_7201670
_publ_section_title
;
 Crystal-to-crystal transformation amongst dimorphs of racemic
 2,6-di-O-(p-halo benzoyl)-myo-inositol 1,3,5-orthoformates that
 achieves halogen bonding contacts
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              288
_journal_paper_doi               10.1039/b712528c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C21 H16 Br2 O8'
_chemical_formula_sum            'C21 H16 Br2 O8'
_chemical_formula_weight         556.16
_chemical_name_common
'2,6-di-O-p-bromobenzoyl-myo-inositol 1,3,5-orthoformate'
_chemical_name_systematic
;
2,6-di-O-p-bromobenzoyl-myo-inositol 1,3,5-orthoformate
;
_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                80.744(9)
_cell_angle_beta                 88.609(9)
_cell_angle_gamma                83.038(10)
_cell_formula_units_Z            2
_cell_length_a                   6.825(3)
_cell_length_b                   8.330(4)
_cell_length_c                   18.181(9)
_cell_measurement_reflns_used    876
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      2.48
_cell_volume                     1012.6(8)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al., 2006)'
_computing_publication_material  'SHELXTL (Bruker, 2003), Platon (Spek, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9754
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    4.052
_exptl_absorpt_correction_T_max  0.9090
_exptl_absorpt_correction_T_min  0.2390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0663
_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^)+(0.0879P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                1982
_reflns_number_total             3529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712528c.txt
_cod_data_source_block           FormI_1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1012.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201670