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_2108465
_publ_section_title
;
 From space group to space groupoid: the partial symmetry of
 low-temperature <i>E</i>-vanillyl oxime
;
_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'
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_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Jana2006 Version : 28/11/2018'
_cell_angle_alpha                68.688(3)
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_cell_length_b                   17.5614(18)
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_cell_measurement_temperature    100
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_cell_volume                     2321.6(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_collection       'Apex 3 (Bruker, 2016)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
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_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
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_exptl_absorpt_coefficient_mu    0.111
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_exptl_absorpt_correction_T_min  0.94
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_refine_ls_shift/su_mean         0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0035999999I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                13829
_reflns_number_total             16862
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            um5028sup1.cif
_cod_data_source_block           lt_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_database_code               2108465
_cod_database_fobs_code          2108465