Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods
Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc; Journal of Applied Crystallography 47 (2014) 659–667; doi:10.1107/S1600576714003379

data_2300456
_publ_section_title
;
 Simultaneous determination of several crystal structures from powder
 mixtures: the combination of powder X-ray diffraction, band-target
 entropy minimization and Rietveld methods
;
_journal_coeditor_code           to5064
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              659
_journal_page_last               667
_journal_paper_doi               10.1107/S1600576714003379
_journal_volume                  47
_journal_year                    2014
_chemical_compound_source        Sigma
_chemical_formula_analytical     'C12 H24 O12'
_chemical_formula_iupac          'C12 H24 O12'
_chemical_formula_moiety         '(C12 H22 O11)(H2 O)'
_chemical_formula_structural     '(C12 H22 O11)(H2 O)'
_chemical_formula_sum            'C12 H24 O12'
_chemical_formula_weight         360.31
_chemical_name_common            'Lactose monohydrate'
_chemical_name_systematic
'/b-D-galactopyranosyl-(1,4)-D-glucose monhydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 74.0609(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.77208(38)
_cell_length_b                   21.58192(17)
_cell_length_c                   4.81720(31)
_cell_measurement_temperature    298
_cell_volume                     776.95(6)
_computing_cell_refinement       'Topas v4.2 (Bruker AXS GmbH, 2009)'
_computing_data_collection       unknown
_computing_data_reduction        'Topas v4.2 (Bruker AXS GmbH, 2009)'
_computing_molecular_graphics    'Diamond 3.1f'
_computing_publication_material  CSD
_computing_structure_refinement  'Topas v4.2 (Bruker AXS GmbH, 2009)'
_computing_structure_solution    'Topas v4.2 (Bruker AXS GmbH, 2009)'
_diffrn_ambient_temperature      298
_diffrn_detector                 Vantec
_diffrn_detector_type            'gas filled PSD'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    1.221
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             384
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        130
_pd_meas_2theta_range_min        7.5
_pd_meas_number_of_points        7333
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0167
_pd_proc_2theta_range_max        130
_pd_proc_2theta_range_min        7.5
_pd_proc_ls_background_function  'Chebychev of order 3'
_pd_proc_ls_pref_orient_corr     'Spherical Harmonics Order 4'
_pd_proc_ls_profile_function     'fundamental parameter'
_pd_proc_ls_prof_R_factor        0.183
_pd_proc_ls_prof_wR_expected     0.011
_pd_proc_ls_prof_wR_factor       0.274
_refine_ls_goodness_of_fit_all   24.0
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    3
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.105
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            to5064sup1.cif
_cod_data_source_block           Lactose_monohydrate
_cod_original_cell_volume        776.956(90)
_cod_database_code               2300456
_cod_database_fobs_code          2300456