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

data_4511964
_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         131.14
_chemical_melting_point          decompostion
_chemical_name_common            'Creatine anhydrate B'
_chemical_name_systematic
; 
N-(aminoiminomethyl)-N-methyl glycine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 98.663(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.4857(3)
_cell_length_b                   11.4417(4)
_cell_length_c                   9.9624(5)
_cell_measurement_temperature    290
_cell_volume                     618.16(5)
_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    1.409
_exptl_crystal_density_method    'Not Measured'
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.009
_pd_meas_2theta_range_max        111.19100
_pd_meas_2theta_range_min        5.05400
_pd_meas_number_of_points        11794
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.009001
_pd_proc_2theta_range_max        111.2101
_pd_proc_2theta_range_min        5.0731
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.2827
_pd_proc_ls_prof_wR_expected     3.1538
_pd_proc_ls_prof_wR_factor       4.5282
_pd_proc_wavelength              1.540560
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   2.0615
_refine_ls_number_parameters     6
_refine_ls_number_reflns         976
_refine_ls_number_restraints     15
_refine_ls_R_I_factor            7.3410
_cod_data_source_file            cg501159c_si_002.cif
_cod_data_source_block           anhydrate_form_b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4511964
_pd_proc_ls_prof_cr_factor       18.5281
_pd_proc_ls_prof_cwr_factor      13.3813
_pd_proc_ls_prof_cwr_expected    9.3197
_pd_proc_ls_prof_chi2            2.0615
_pd_proc_ls_prof_echi2           2.1180