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_2300453
_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_formula_analytical     'C12 H18 N2 O3 S'
_chemical_formula_iupac          'C12 H18 N2 O3 S'
_chemical_formula_moiety         'C12 H18 N2 O3 S'
_chemical_formula_structural     'C12 H18 N2 O3 S'
_chemical_formula_sum            'C12 H18 N2 O3 S'
_chemical_formula_weight         270.35
_chemical_name_common            'tolbutamide III'
_chemical_name_systematic
N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.5841(24)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.80943(51)
_cell_length_b                   9.06147(44)
_cell_length_c                   13.99082(92)
_cell_measurement_temperature    298
_cell_volume                     1448.93(13)
_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    'PowderSolve / Materials Studio (Accelrys)'
_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    2.016
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             576
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        50
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        2695
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0167
_pd_proc_2theta_range_max        50
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebychev of order 6'
_pd_proc_ls_pref_orient_corr     'spherical harmonics order 4'
_pd_proc_ls_profile_function     'fundamental parameter'
_pd_proc_ls_prof_R_factor        0.070
_pd_proc_ls_prof_wR_expected     0.042
_pd_proc_ls_prof_wR_factor       0.099
_refine_ls_goodness_of_fit_all   2.39
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.053
_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
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_cod_data_source_block           Tolbutamide_III
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