<i>Ab initio</i> structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector
van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P.; Acta Crystallographica Section A 72 (2016) 236–242; doi:10.1107/S2053273315022500

data_2311085
_publ_section_title
;
 <i>Ab initio</i> structure determination of nanocrystals of organic
 pharmaceutical compounds by electron diffraction at room temperature
 using a Timepix quantum area direct electron detector
;
_journal_coeditor_code           TD5026
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              236
_journal_page_last               242
_journal_paper_doi               10.1107/S2053273315022500
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C15 H12 N2 O'
_chemical_formula_sum            'C15 H12 N2 O'
_chemical_formula_weight         236.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SIR-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.220
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.680
_cell_length_b                   11.440
_cell_length_c                   13.920
_cell_measurement_temperature    293(2)
_cell_volume                     1222.723
_computing_molecular_graphics    'SIR2014 (Burla et al., 2015)'
_computing_publication_material  'SIR2014 (Burla et al., 2015)'
_computing_structure_refinement  'SIR2014 (Burla et al., 2015)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.53
_diffrn_measured_fraction_theta_max 0.5
_diffrn_measurement_device_type  'Philips EM30 LaB6 Electron Microscope'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.1358
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3962
_diffrn_reflns_theta_full        1.01
_diffrn_reflns_theta_max         1.04
_diffrn_reflns_theta_min         0.08
_exptl_absorpt_coefficient_mu    0.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       nanocrystal
_exptl_crystal_F_000             496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.366
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1940
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.389
_refine_ls_R_factor_gt           0.389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '     w=1.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.369
_refine_ls_wR_factor_ref         0.369
_reflns_number_gt                3868
_reflns_number_total             3868
_reflns_threshold_expression     none
_cod_data_source_file            td5026sup1.cif
_cod_data_source_block           carbamazepine_adt3d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (30
times).

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 2311081--2311085.cif.
;
_cod_original_cell_volume        1222.72
_cod_database_code               2311085
_cod_database_fobs_code          2311085