The role of hydrogen bonding in the incommensurate modulation of <i>myo</i>-inositol camphor ketal
Savic, Viktor; Eder, Felix; Göb, Christian; Mihovilovic, Marko D.; Stanetty, Christian; Stöger, Berthold; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520620015929

data_2108762
_publ_section_title
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 The role of hydrogen bonding in the incommensurate modulation of
 <i>myo</i>-inositol camphor ketal
;
_journal_coeditor_code           DQ5049
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620015929
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'C16 H26 O6'
_chemical_formula_sum            'C16 H26 O6'
_chemical_formula_weight         314.4
_chemical_name_common            'myo-inositol-2,3-D-camphor ketal'
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_ssg_name            C2(0\b1/2)0
_symmetry_cell_setting           monoclinic
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_cell_angle_gamma                90
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_cell_length_c                   18.2523(7)
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_cell_measurement_temperature    100.00(11)
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_cell_measurement_theta_min      7.03
_cell_modulation_dimension       1
_cell_volume                     1514.31(12)
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_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30326
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_diffrn_reflns_theta_min         3.12
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.866
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_refine_ls_abs_structure_details
'  8268 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       3700(500)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    645
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         17754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.0334
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                11476
_reflns_number_total             17754
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dq5049sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               2108762