(<i>Z</i>)-{4-[1-Cyano-3-(diethyliminio)-1-propenyl]phenyl}dicyanomethanide, a Novel `Blue Window' Zwitterionic Molecule for Non-Linear Optics
Cole, J. C.; Howard, J. A. K.; Cross, G. H.; Szablewski, M.; Acta Crystallographica Section C 51 (1995) 715–718; doi:10.1107/S0108270194006487

data_2003353
_publ_contact_author
;
    Dr G. Cross
    Applied Physics Group
    Department of Physics
    University of Durham
    South Road
    Durham
    England
    DH1 3LE
;
_publ_section_title
;
 (<i>Z</i>)-{4-[1-Cyano-3-(diethyliminio)-1-propenyl]phenyl}dicyanomethanide,
 a Novel `Blue Window' Zwitterionic Molecule for Non-Linear Optics
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              715
_journal_page_last               718
_journal_paper_doi               10.1107/S0108270194006487
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Synthesis at Dept of Physics, Univ. of Durham'
_chemical_formula_moiety         'C17 H16 N4'
_chemical_formula_structural     (CN)2CC6H4C(CN)CHCHN(C2H5)2
_chemical_formula_sum            'C17 H16 N4'
_chemical_formula_weight         276.34
_chemical_name_common
;
 Z-\b-(1-diethylmethylimmonium)-\a-cyano-4-styryldicyanomethanide
;
_chemical_temperature_decomposition 527
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                76.970(10)
_cell_angle_beta                 82.280(10)
_cell_angle_gamma                79.400(10)
_cell_formula_units_Z            2
_cell_length_a                   7.221(2)
_cell_length_b                   7.2620(10)
_cell_length_c                   14.670(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      9.0
_cell_volume                     733.2(3)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'JACKAL (Cockcroft, private program)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 1989)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Rigaku AFC6S 4-circle diffractometer'
_diffrn_measurement_method       'repeated constant speed 2\t-\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2816
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Emerald green'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       'Rectangular plate'
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.181
_refine_ls_goodness_of_fit_obs   1.280
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_restrained_S_obs      1.280
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + 0.2000*P + 0.2500sin\q/\l],
where P = 0.33333F~o~^2^ + 0.66667F~c~^2^
;
_refine_ls_wR_factor_all         0.0866
_refine_ls_wR_factor_obs         0.0729
_reflns_number_observed          1709
_reflns_number_total             2592
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1101.cif
_cod_data_source_block           marek_shel
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '527
(decomposes)'. The value '527 (decomposes)' was changed to
'527'.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        733.2(2)
_cod_database_code               2003353