Reversible thermosalience of 4-aminobenzonitrile.
Alimi, Lukman O.; van Heerden, Dewald P.; Lama, Prem; Smith, Vincent J.; Barbour, Leonard J.; Chemical communications (Cambridge, England) 54 (2018) 6208–6211; doi:10.1039/c8cc03636e

data_7121741
_publ_section_title
;
 Reversible thermosalience of 4-aminobenzonitrile.
;
_journal_issue                   48
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6208
_journal_page_last               6211
_journal_paper_doi               10.1039/c8cc03636e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C7 H6 N2'
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_chemical_name_common            4-aminobenzonitrile
_chemical_name_systematic        4-aminobenzonitrile
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-05-01 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
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_cell_volume                     626.92(9)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       Rectangular
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_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.1113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
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_reflns_number_gt                993
_reflns_number_total             1138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03636e6.cif
_cod_data_source_block           ABN_220K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121738--7121749.cif.
;
_cod_database_code               7121741
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              41355