From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime
Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619008461

data_2108462
_publ_section_title
;
 From space group to space groupoid: the partial symmetry of
 low-temperature <i>E</i>-vanillyl oxime
;
_journal_coeditor_code           UM5028SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619008461
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'C8 H9 N O3'
_chemical_formula_weight         167.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Jana2006 Version : 28/11/2018'
_cell_angle_alpha                90
_cell_angle_beta                 93.9516(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3704(3)
_cell_length_b                   16.6534(9)
_cell_length_c                   7.5759(4)
_cell_measurement_reflns_used    3387
_cell_measurement_temperature    300
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.45
_cell_volume                     801.81(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_collection       'Apex 3 (Bruker, 2016)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'Jana 2006 (Pet\<r\'i\<cek et al., 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8632
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.3848
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.25
_refine_ls_goodness_of_fit_ref   1.96
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    28
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.0395
_refine_ls_shift/su_mean         0.0079
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                1540
_reflns_number_total             2358
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            um5028sup1.cif
_cod_data_source_block           ht_r2_conv
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/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.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C8 O3 N H9'
_cod_database_code               2108462
_cod_database_fobs_code          2108462