5-(4-Cyano-5-dicyanomethylene-2,2-dimethyl-2,5-dihydro-3-furyl)-3-(1-methyl-1,4-dihydropyridin-4-ylidene)pent-4-enyl 3,5-bis(benzyloxy)benzoate acetonitrile 0.25-solvate: a synchrotron radiation study
Gainsford, Graeme J.; Bhuiyan, M. Delower H.; Kay, Andrew J.; Acta Crystallographica Section E 65 (2009) o3261–o3262; doi:10.1107/S1600536809050430

data_2224455
_publ_section_title
;5-(4-Cyano-5-dicyanomethylene-2,2-dimethyl-2,5-dihydro-3-furyl)-3-(1-methyl-1,4-dihydropyridin-4-ylidene)pent-4-enyl
 3,5-bis(benzyloxy)benzoate acetonitrile 0.25-solvate: a synchrotron radiation
 study
;
_journal_coeditor_code           SJ2693
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3261
_journal_page_last               o3262
_journal_paper_doi               10.1107/S1600536809050430
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C42 H36 N4 O5, 0.25C2 H3 N'
_chemical_formula_moiety         'C42 H36 N4 O5, 0.25(C2 H3 N)'
_chemical_formula_sum            'C42.5 H36.75 N4.25 O5'
_chemical_formula_weight         687.01
_chemical_name_systematic
;5-(4-Cyano-5-dicyanomethylene-2,2-dimethyl-2,5-dihydro-3-furyl)-
3-(1-methyl-1,4-dihydropyridin-4-ylidene)pent-4-enyl
 3,5-bis(benzyloxy)benzoate
acetonitrile 0.25-solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.374(6)
_cell_length_b                   15.825(3)
_cell_length_c                   16.317(3)
_cell_measurement_temperature    100(2)
_cell_volume                     7188(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'ADSC Quantum 210r software (ADSC, 2009)'
_computing_data_reduction
;
XDS (Kabsch, 1993), locally modified software and XPREP (Bruker,
2001)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'ADSC Quantum 210r CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77300
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38733
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.498
_refine_ls_extinction_coef       0.0128(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+13.1795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                4076
_reflns_number_total             5381
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sj2693.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_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:

'_geom_hbond_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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C42.50 H36.75 N4.25 O5'
_cod_database_code               2224455
_cod_database_fobs_code          2224455