A highly selective host‒guest system formed and stabilized due to concerted halogen‥oxygen and C-H‥O non-bonded interactions: X-ray structures of racemic 1,2,3,4,5-penta-O-benzoyl-6-O-tosyl myo-inositol‒dihalomethane (CH2X2, X = Cl and Br) inclusion complexes
Sureshan, Kana M.; Shashidhar, Mysore S.; Gonnade, Rajesh G.; Puranik, Vedavati G.; Bhadbhade, Mohan M.; Chemical Communications  (2001) 881–; doi:10.1039/b101394g

data_7114842
_publ_section_title
;
 A highly selective host--guest system formed and stabilized due to
 concerted halogen&#x2025;oxygen and C-H&#x2025;O non-bonded interactions:
 X-ray structures of racemic 1,2,3,4,5-penta-O-benzoyl-6-O-tosyl
 myo-inositol--dihalomethane (CH2X2, X = Cl and Br) inclusion complexes
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              881
_journal_paper_doi               10.1039/b101394g
_journal_year                    2001
_chemical_formula_moiety         'C48.25 H38.50 Cl0.50 O13 S'
_chemical_formula_sum            'C48.25 H38.5 Cl0.5 O13 S'
_chemical_formula_weight         876.08
_chemical_name_common            myo-inositol
_chemical_name_systematic
; 
1,2,3,4,5-penta-o-benzoyl-6-o-tosyl myo-inositol-dichloromethane 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.176(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.771(4)
_cell_length_b                   11.608(3)
_cell_length_c                   30.783(6)
_cell_measurement_reflns_used    2268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      1.58
_cell_volume                     9232(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP32 and PLATON-97'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22898
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3652
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.00021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         6618
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                2756
_reflns_number_total             6618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101394g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C48.25 H38.50 Cl0.50 O13 S'
_cod_database_code               7114842