X-ray diffraction study of a pseudo single crystal prepared from a crystal belonging to point group 2
Kimura, Fumiko; Kimura, Tsunehisa; Oshima, Wataru; Maeyama, Masataka; Aburaya, Kazuaki; Journal of Applied Crystallography 43 (2010) 151–153; doi:10.1107/S0021889809048006

data_2300264
_publ_section_title
;
 X-ray diffraction study of a pseudo single crystal prepared from a
 crystal belonging to point group 2
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              151
_journal_page_last               153
_journal_paper_doi               10.1107/S0021889809048006
_journal_volume                  43
_journal_year                    2010
_chemical_formula_moiety         'C12 H22 O11 '
_chemical_formula_sum            'C12 H22 O11'
_chemical_formula_weight         342.30
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.936(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.7735(12)
_cell_length_b                   8.7169(13)
_cell_length_c                   10.8765(17)
_cell_measurement_reflns_used    9286
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     718.30(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.166
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15524
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.80
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     230
_refine_ls_number_reflns         1730
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0004Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                531
_reflns_number_total             1730
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            db5068.cif
_cod_data_source_block           '_kimura_again'
_cod_original_cell_volume        718.29(19)
_cod_original_formula_sum        'C12 H22 O11 '
_cod_database_code               2300264