Combined optimization using Cultural and Differential Evolution: Application to crystal structure solution from powder diffraction data.
M.Tremayne; S.Y.Chong; Chemical Communications  (2006) –; doi:10.1039/b609138e

data_7101471
_publ_section_title
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Combined optimization using Cultural and Differential Evolution:
Application to crystal structure solution from powder diffraction data.
;
_journal_issue                   39
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b609138e
_journal_year                    2006
_chemical_formula_moiety         'C8 H13 N O2'
_chemical_formula_sum            'C8 H13 N O2'
_chemical_formula_weight         155.19
_chemical_name_common            3-Methyl-3-propylpyrrolidine-2,5-dione
_chemical_name_systematic
;
3-Methyl-3-propylpyrrolidine-2,5-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.958(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.301(2)
_cell_length_b                   6.0698(4)
_cell_length_c                   11.6656(4)
_cell_measurement_temperature    293
_cell_volume                     855.1(2)
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'POSSUM (Tremayne, Seaton 2002)'
_diffrn_ambient_temperature      293
_diffrn_detector_type            'position sensitive detector'
_diffrn_measurement_device_type  'Bruker AXS D5000'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.706
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             336
_pd_block_diffractogram_id       mprsprofile
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        61
_pd_meas_2theta_range_min        4
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_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        61
_pd_proc_2theta_range_min        4
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        0.0508
_pd_proc_ls_prof_wR_factor       0.0633
_pd_proc_wavelength              1.54056
_pd_spec_mounting                ' 'disc''
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     105
_refine_ls_number_restraints     69
_refine_ls_R_Fsqd_factor         0.198
_refine_ls_shift/su_max          0.0
_cod_data_source_file            b609138e.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
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'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34
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'_geom_angle_publ_flag' value 'N' changed to 'n' according to
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Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7101471