Geometry and bond-length alternation in nonlinear optical materials. I. Standard parameters in two precursors
Gainsford, Graeme J.; Bhuiyan, M. Delower H.; Kay, Andrew J.; Acta Crystallographica Section C 63 (2007) o633–o637; doi:10.1107/S0108270107046033

data_2016269
_publ_section_title
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 Geometry and bond-length alternation in nonlinear optical materials.
 I. Standard parameters in two precursors
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_journal_coeditor_code           JZ3086
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o633
_journal_page_last               o637
_journal_paper_doi               10.1107/S0108270107046033
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H18 N4 O2'
_chemical_formula_moiety         'C22 H18 N4 O2'
_chemical_formula_sum            'C22 H18 N4 O2'
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_chemical_name_common
;
2-[4-(4-acetanilido-trans-1,3-butadienyl)-3-cyano-5,5-dimethyl-2,5-\
dihydrofuranylidene]propanedinitrile
;
_chemical_name_systematic
;
2-{4-[4-(N-Formylanilino)-trans-1,3-butadienyl]-3-cyano-5,5-dimethyl-2,5-\
dihydrofuranylidene}propanedinitrile
;
_space_group_IT_number           61
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
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_cell_formula_units_Z            8
_cell_length_a                   17.5731(14)
_cell_length_b                   9.6510(8)
_cell_length_c                   22.7965(19)
_cell_measurement_reflns_used    3326
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.32
_cell_volume                     3866.2(5)
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;
SAINT (Siemens, 1996)  and SADABS (Sheldrick, 2003)
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_computing_molecular_graphics
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ORTEP-3 (Farrugia, 1997) and Mercury (Bruno <i>et al.</i>,
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SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      105(2)
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_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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_h_min       -25
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            red
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
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_exptl_crystal_size_mid          0.20
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+1.4135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                3318
_reflns_number_total             5714
_reflns_threshold_expression     >2sigma(I)
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_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_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 (5
times).

'_geom_angle_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 (8
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 (7 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 'Orthorhombic' changed to
'orthorhombic' 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 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_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 (5
times).

'_geom_angle_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 (8
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 (7 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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