Fine tuning the hydrophilic–hydrophobic balance in inositols through annulation: An analysis of the hydrogen-bonded architectures of ‘annulated inositols’
Mehta, Goverdhan; Sen, Saikat; CrystEngComm 7 (2005) 656–; doi:10.1039/b512911g

data_7238129
_publ_section_title
;
 Fine tuning the hydrophilic--hydrophobic balance in inositols through
 annulation: An analysis of the hydrogen-bonded architectures of
 &#x2018;annulated inositols&#x2019;
;
_journal_issue                   109
_journal_name_full               CrystEngComm
_journal_page_first              656
_journal_paper_doi               10.1039/b512911g
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C10 H18 O6'
_chemical_formula_structural     'C10 H18 O6'
_chemical_formula_sum            'C10 H18 O6'
_chemical_formula_weight         234.24
_chemical_name_common            'annulated myo-inositol'
_chemical_name_systematic
;
(1R*,2R*,3R*,4S*,4aR*,8aR*)perhydro-1,2,3,4,4a,8a-naphthalenehexaol
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
_cell_angle_alpha                102.319(3)
_cell_angle_beta                 97.916(3)
_cell_angle_gamma                91.829(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1134(13)
_cell_length_b                   7.6139(13)
_cell_length_c                   11.668(2)
_cell_measurement_temperature    295(2)
_cell_volume                     524.49(17)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4932
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.1280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                1250
_reflns_number_total             1922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b512911g.txt
_cod_data_source_block           inositol1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        524.50(17)
_cod_database_code               7238129