Creatine: Polymorphs Predicted and Found
Braun, Doris E.; Orlova, Maria; Griesser, Ulrich J.; Crystal Growth & Design 14 (2014) 4895–; doi:10.1021/cg501159c

data_4511965
_publ_section_title
;
 Creatine: Polymorphs Predicted and Found
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4895
_journal_paper_doi               10.1021/cg501159c
_journal_volume                  14
_journal_year                    2014
_chemical_formula_analytical     'C4 H9 N3 O2'
_chemical_formula_moiety         'C4 H9 N3 O2'
_chemical_formula_structural     'C4 H9 N3 O2'
_chemical_formula_sum            'C4 H9 N3 O2'
_chemical_formula_weight         131.1
_chemical_melting_point          decompostion
_chemical_name_common            'Creatine anhydrate form C'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.9504(3)
_cell_length_b                   5.3453(2)
_cell_length_c                   9.5314(3)
_cell_measurement_temperature    290
_cell_volume                     608.85(3)
_computing_structure_refinement  FULLPROF.2000
_diffrn_ambient_temperature      290
_diffrn_measurement_device_type  'STOE STADI MP '
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'X-ray tube'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'Not Measured'
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.009
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_pd_meas_2theta_range_min        5.05400
_pd_meas_number_of_points        12394
_pd_meas_scan_method             cont
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_pd_proc_2theta_range_min        4.9724
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.3163
_pd_proc_ls_prof_wR_expected     3.1062
_pd_proc_ls_prof_wR_factor       4.4022
_pd_proc_wavelength              1.540560
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   2.01
_refine_ls_number_parameters     1
_refine_ls_number_reflns         569
_refine_ls_number_restraints     15
_refine_ls_R_I_factor            4.10
_cod_data_source_file            cg501159c_si_002.cif
_cod_data_source_block           form_c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511964--4511965.cif.
;
_cod_original_cell_volume        608.86(3)
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4511965
_pd_proc_ls_prof_cr_factor       10.6195
_pd_proc_ls_prof_cwr_factor      9.1192
_pd_proc_ls_prof_cwr_expected    6.4346
_pd_proc_ls_prof_chi2            2.01
_pd_proc_ls_prof_echi2           2.09