Molecular, crystallographic and algorithmic factors in structure determination from powder diffraction data by simulated annealing
Shankland, Kenneth; McBride, Lorraine; David, William I. F.; Shankland, Norman; Steele, Gerald; Journal of Applied Crystallography 35 (2002) 443–454; doi:10.1107/S0021889802007835

data_2300058
_publ_contact_author
;
Kenneth Shankland
ISIS Facility,
Rutherford Appleton Laboratory,
Chilton, Didcot,
Oxon. OX11 0QX
U.K.
;
_publ_section_title
;
 Molecular, crystallographic and algorithmic factors in structure
 determination from powder diffraction data by simulated annealing
;
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              443
_journal_page_last               454
_journal_paper_doi               10.1107/S0021889802007835
_journal_volume                  35
_journal_year                    2002
_chemical_formula_moiety         'C8 H15 N7 O2 S3'
_chemical_formula_sum            'C8 H15 N7 O2 S3'
_chemical_name_common            famotidine
_chemical_name_systematic
;
3-(2-(Diaminomethyleneamino)-1,3-thiazol-4-yl)methylthio)-N'-
sulfamoylpropionamidine
;
_space_group_IT_number           14
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_computing_structure_refinement  SR15LS
_computing_structure_solution    DASH
_diffrn_ambient_temperature      130
_diffrn_measurement_device_type  '2 circle diffractometer'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.8507473
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
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_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ks0130.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1421.9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2300058