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_7121738
_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'
_chemical_formula_weight         118.14
_chemical_name_common            4-aminobenzonitrile
_chemical_name_systematic        4-aminobenzonitrile
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-05-01 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
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_cell_volume                     607.0(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6483
_diffrn_reflns_point_group_measured_fraction_full 0.989
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_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.988
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.34
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     90
_refine_ls_number_reflns         1056
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0580P)^2^+0.3609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                829
_reflns_number_total             1056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03636e6.cif
_cod_data_source_block           ABN_100K
_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               7121738
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              84164