Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ
Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.; Acta Crystallographica Section A Foundations and Advances 70 (2014) 679–; doi:10.1107/S2053273314015599

data_2312011
_publ_section_title
;
 Accurate atomic displacement parameters from time-of-flight
 neutron-diffraction data at TOPAZ
;
_journal_coeditor_code           PC5039
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section A Foundations and Advances'
_journal_page_first              679
_journal_paper_doi               10.1107/S2053273314015599
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         '2(C6 H2 N3 O7), C5 H11 N O2, 2(C3 H5 N2)'
_chemical_formula_structural     '2(C6 H2 N3 O7), C5 H11 N O2, 2(C3 H5 N2)'
_chemical_formula_sum            'C23 H25 N11 O16'
_chemical_formula_weight         711.51
_chemical_name_common            'Betaine, Imidazole and Picric acid'
_chemical_name_systematic
'cocrystal between picric acid, imidazole and betaine'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2014-01-21T11:07
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-01-21T11:07  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 114.6982(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   33.5759(1)
_cell_length_b                   7.6607(1)
_cell_length_c                   25.1114(2)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(1)
_cell_volume                     5868.16(9)
_computing_cell_refinement
;
MANTID (Taylor, J. et al. 2012)
;
_computing_data_collection
;
CrystalPlan (Zikovsky, J. et al. 2011)
;
_computing_data_reduction
;
MANTID (Taylor, J. et al. 2012) & ANVRED2X (local program)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2004)
;
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 'not applicable to TOF Laue technique'
_diffrn_measured_fraction_theta_max 'not applicable to TOF Laue technique'
_diffrn_measurement_device_type  'TOPAZ Single Crystal Diffractometer'
_diffrn_measurement_method       'time-of-flight Laue'
_diffrn_radiation_monochromator  'not applicable to TOF Laue technique'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.4-3.4
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            32750
_diffrn_reflns_resolution_max    1.0
_diffrn_reflns_theta_full        'not applicable to TOF Laue technique'
_diffrn_source                   'spallation neutron source'
_diffrn_source_type              'SNS BL12'
_exptl_absorpt_coefficient_mu    0.1859
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.7474
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
and it is calculated as:
          mu = 1.220 + 0.639 * lambda  [cm^-1^]
The value of 1.859(cm^-1^)given in _exptl_absorpt_coefficient_mu
is the value at 1 \%A
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2041.53
_exptl_crystal_size_rad          0.6
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.203
_refine_ls_extinction_coef       2.71E-05(6)
_refine_ls_extinction_method     'B-C Secondary type 1 Lorenzian'
_refine_ls_goodness_of_fit_all   1.57
_refine_ls_goodness_of_fit_ref   1.57
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         25886
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.040
_reflns_number_gt                25886
_reflns_number_total             25886
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            pc5039sup1.cif
_cod_data_source_block           BIPa_neutron_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (121 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (174 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5868.14(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312011