Rietveld refinement and structure verification using `Morse' restraints
Bushmarinov, Ivan S.; Dmitrienko, Artem O.; Korlyukov, Alexander A.; Antipin, Mikhail Yu.; Journal of Applied Crystallography 45 (2012) 1187–1197; doi:10.1107/S0021889812044147

data_2300374
_publ_section_title
;
 Rietveld refinement and structure verification using `Morse' restraints
;
_journal_coeditor_code           db5105
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1187
_journal_page_last               1197
_journal_paper_doi               10.1107/S0021889812044147
_journal_volume                  45
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C25 H30 N4 O3'
_chemical_formula_sum            'C25 H30 N4 O3'
_chemical_formula_weight         434.53
_chemical_name_systematic        ?
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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                   35.9422(5)
_cell_length_b                   12.91819(12)
_cell_length_c                   4.99532(3)
_cell_measurement_temperature    298
_cell_volume                     2319.37(4)
_computing_cell_refinement       'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_data_collection       'Bruker XRD Commander 2.6 (Bruker, 2007)'
_computing_data_reduction        'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_molecular_graphics    'OLEX2 1.2 (Dolomanov, 2009)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS 4.2 (Coelho, 2003; Bruker, 2009)'
_computing_structure_solution    'FOX 1.9.7.0 (Favre-Nicolin, Cerny, 2002)'
_diffrn_ambient_temperature      298
_diffrn_detector                 '1D linear'
_diffrn_detector_type
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_diffrn_measurement_device_type  'Bruker D8 Advance Vario'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             928
_pd_block_diffractogram_id       gb115amdata
_pd_char_colour                  white
_pd_char_particle_morphology     round
_pd_meas_2theta_range_inc        0.0104788
_pd_meas_2theta_range_max        99.99484
_pd_meas_2theta_range_min        6.50298
_pd_meas_number_of_points        8923
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.0104788
_pd_proc_2theta_range_max        99.99484
_pd_proc_2theta_range_min        6.50298
_pd_proc_ls_background_function
;
12th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr
;
hkl dependent symmetrized spherical harmonics series (Jarvinen, 1993).

The coefficients used were:

y00 1

y20 0.662(8)

y22p -0.742(6)

y40 0.415(9)

y42p -0.028(5)

y44p 0.248(4) 
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.02390
_pd_proc_ls_prof_wR_expected     0.00923
_pd_proc_ls_prof_wR_factor       0.03526
_pd_proc_wavelength              1.54056
_pd_spec_mounting
; 
deposied on sticky tape 
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              15
_pd_spec_size_thick              0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     197
_refine_ls_number_restraints     139
_refine_ls_R_I_factor            0.0134
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/Y~i~
_refine_ls_weighting_scheme      calc
_cod_data_source_file            db5105.cif
_cod_data_source_block           gb115amdata
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               2300374