The enhancement of the D–A effect of an asymmetric Schiff base by introducing acetyl groups into diaminomaleonitrile: synthesis, red fluorescence and crystal structure
Wang, Ke; Su, Hao; Wang, Pengfei; Wang, Wenjie; Li, Hui; RSC Advances 9 (2019) 14268–; doi:10.1039/C9RA00977A

data_7232727
_publ_section_title
;
 The enhancement of the D--A effect of an asymmetric Schiff base by
 introducing acetyl groups into diaminomaleonitrile: synthesis, red
 fluorescence and crystal structure
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              14268
_journal_paper_doi               10.1039/C9RA00977A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C19 H22 N6 O2'
_chemical_formula_weight         366.43
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-19 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 89.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   16.672(6)
_cell_length_c                   12.400(4)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.93
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_cell_volume                     992.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_T_min  0.9900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.227
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_exptl_crystal_description       block
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_R_factor_all          0.1276
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1209P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                2377
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra00977a2.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        992.2(6)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7232727