Geometry and bond-length alternation in nonlinear optical materials. II. Effects of donor strength in two push‒pull molecules
Gainsford, Graeme J.; Bhuiyan, M. Delower H.; Kay, Andrew J.; Acta Crystallographica Section C 64 (2008) o195–o198; doi:10.1107/S0108270108005593

data_2016539
_publ_section_title
;
 Geometry and bond-length alternation in nonlinear optical materials.
 II. Effects of donor strength in two push--pull molecules
;
_journal_coeditor_code           FG3054
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o195
_journal_page_last               o198
_journal_paper_doi               10.1107/S0108270108005593
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H18 N4 O, 0.376H2 O'
_chemical_formula_moiety         'C17 H18 N4 O, 0.376(H2 O)'
_chemical_formula_sum            'C17 H18.75 N4 O1.376'
_chemical_formula_weight         301.13
_chemical_name_systematic
;
2-{3-cyano-5,5-dimethyl-4-[2-(piperidin-1-yl)vinyl]-2,5-dihydrofuran-2-
ylidene}malononitrile 0.376-hydrate
;
_space_group_IT_number           14
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.298(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3193(3)
_cell_length_b                   8.8981(3)
_cell_length_c                   16.9338(5)
_cell_measurement_reflns_used    8133
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      32.5
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_cell_volume                     1672.53(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
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_computing_data_reduction
;
SAINT (Bruker, 2005)  and SADABS (Sheldrick, 2003)
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_computing_molecular_graphics
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ORTEP (Farrugia, 1997) and PLATON (Spek, 2003)
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_computing_publication_material
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SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      99(2)
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker--Nonius APEXII CCD area-detector diffractometer
;
_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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_diffrn_reflns_limit_l_min       -23
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_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.3738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fg3054.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016539
_cod_database_fobs_code          2016539