Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions
Habermehl, Stefan; Mörschel, Philipp; Eisenbrandt, Pierre; Hammer, Sonja M.; Schmidt, Martin U.; Acta Crystallographica Section B 70 (2014) 347–359; doi:10.1107/S2052520613033994

data_2105812
_publ_section_title
;
 Structure determination from powder data without prior indexing, using a
 similarity measure based on cross-correlation functions
;
_journal_coeditor_code           OG5067
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              347
_journal_page_last               359
_journal_paper_doi               10.1107/S2052520613033994
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C38 H69 N O13'
_chemical_formula_sum            'C38 H69 N O13'
_chemical_formula_weight         747.94
_chemical_name_common            Clarithromycin
_chemical_name_systematic        '6-O-Methylerythromycin A'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.14922(38)
_cell_length_b                   23.95453(50)
_cell_length_c                   8.85344(21)
_cell_measurement_temperature    298(2)
_cell_volume                     4273.25(16)
_computing_cell_refinement       '<i>TOPAS Academic</i> (Coelho, 2007)'
_computing_data_collection       '<i>STOE WinXPOW</i> (STOE & Cie GmbH, 2006)'
_computing_data_reduction        '<i>TOPAS Academic</i> (Coelho, 2007)'
_computing_structure_refinement  '<i>TOPAS Academic</i> (Coelho, 2007)'
_computing_structure_solution    '<i>FIDEL</i> (Habermehl et al., 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector
;
linear position sensitive detector
;
_diffrn_measurement_device_type
;
STOE Stadi-P
;
_diffrn_radiation_monochromator
;
primary focussing Ge 111
;
_diffrn_radiation_type
;
Cu K\a~1~
;
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       powder
_exptl_crystal_F_000             1632.0
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        69.990
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        6800
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        69.000
_pd_proc_2theta_range_min        2.000
_pd_proc_ls_background_function  'Chebyshev with 20 terms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     ' modified Thompson-Cox-Hastings pseudo-Voigt'
_pd_proc_ls_prof_R_factor        0.021
_pd_proc_ls_prof_wR_expected     0.018
_pd_proc_ls_prof_wR_factor       0.028
_pd_proc_wavelength              1.54056
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.7
_pd_spec_size_thick              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.535
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_restraints     359
_refine_ls_R_I_factor            0.008
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            og5067sup1.cif
_cod_data_source_block           II
_cod_database_code               2105812
_cod_database_fobs_code          2105812