Microphase separation upon crystallization of small amphiphilic molecules: ‘low’ temperature form II of sodium benzoate (E 211)
Martin, T. W.; Gorelik, T. E.; Greim, D.; Butterhof, C.; Kolb, U.; Senker, J.; Breu, J.; CrystEngComm 18 (2016) 5811–; doi:10.1039/C6CE01281G

data_7225594
_publ_section_title
;
 Microphase separation upon crystallization of small amphiphilic
 molecules: &#x2018;low&#x2019; temperature form II of sodium benzoate (E
 211)
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5811
_journal_paper_doi               10.1039/C6CE01281G
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C7 H5 O2 -, Na +'
_chemical_formula_sum            'C7 H5 Na O2'
_chemical_formula_weight         144.10
_chemical_name_common
;
 sodium benzoate form II
;
_chemical_name_systematic
; 
 sodium benzoate form II
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2016-06-03 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                87.2790(11)
_cell_angle_beta                 95.5964(17)
_cell_angle_gamma                98.7257(18)
_cell_formula_units_Z            12
_cell_length_a                   15.3055(2)
_cell_length_b                   6.43674(9)
_cell_length_c                   19.5160(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1890.31(5)
_computing_cell_refinement       'TOPAS ACADEMIC 5.0'
_computing_data_collection       'STOE WinXPOW'
_computing_molecular_graphics    'Diamond 4.0'
_computing_publication_material  'PLATON + Diamond 4.0'
_computing_structure_refinement  'TOPAS ACADEMIC 5.0'
_computing_structure_solution    'TOPAS ACADEMIC 5.0'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'microstrip solid-state detector'
_diffrn_detector_type            'DECTRIS Mythen 1K'
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  Ge-111
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'STOE STADI P'
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_pd_char_colour                  white
_pd_char_particle_morphology     'platelet (SEM)'
_pd_meas_2theta_range_inc        0.1
_pd_meas_2theta_range_max        59.97
_pd_meas_2theta_range_min        1.500
_pd_meas_number_of_points        3899
_pd_meas_scan_method             step
_pd_prep_temperature             173(2)
_pd_proc_ls_background_function  'shifted Chebychev function with 14 terms'
_pd_proc_ls_pref_orient_corr     'spherical harmonics function of 4th order'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.01795
_pd_proc_ls_prof_wR_expected     0.00917
_pd_proc_ls_prof_wR_factor       0.02597
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              25
_pd_spec_size_equat              0.48
_refine_ls_goodness_of_fit_all   2.8310
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.0058
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c6ce01281g2.cif
_cod_data_source_block           nabz2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225594.cif.

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H30 Na6 O12'
_cod_original_formula_weight         864.60
_cod_original_formula_moiety         'C42 H30 Na6 O12'
_cod_original_formula_units_Z            2
_cod_database_code               7225594