Correlation of the solid-state reactivities of racemic 2,4(6)-di-<i>O</i>-benzoyl-<i>myo</i>-inositol 1,3,5-orthoformate and its 4,4'-bipyridine cocrystal with their crystal structures
Tamboli, Majid I.; Bahadur, Vir; Gonnade, Rajesh G.; Shashidhar, Mysore S.; Acta Crystallographica Section C 70 (2014) 1040–1045; doi:10.1107/S2053229614021834

data_2019698
_publ_section_title
;
 Correlation of the solid-state reactivities of racemic
 2,4(6)-di-<i>O</i>-benzoyl-<i>myo</i>-inositol 1,3,5-orthoformate and its
 4,4'-bipyridine cocrystal with their crystal structures
;
_journal_coeditor_code           YF3071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1040
_journal_page_last               1045
_journal_paper_doi               10.1107/S2053229614021834
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H18 O8'
_chemical_formula_moiety         'C21 H18 O8'
_chemical_formula_sum            'C21 H18 O8'
_chemical_formula_weight         398.35
_chemical_name_common            'myo inositol'
_chemical_name_systematic
;
2,4(6)-Di-<i>O</i>-benzoyl-<i>myo</i>-inositol 1,3,5-orthoformate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.747(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6753(7)
_cell_length_b                   9.8281(5)
_cell_length_c                   22.4931(10)
_cell_measurement_reflns_used    5959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.41
_cell_volume                     3686.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXS97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29254
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0466P)^2^+1.5296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                4901
_reflns_number_total             7237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3071sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2019698--2019699.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019698
_cod_database_fobs_code          2019698