6-Amino-5-(1-amino-2,2-dicyanovinyl)-3,3a,4,5-tetrahydro-2<i>H</i>-indene-4-spiro-1'-cyclopentane-3a,7-dicarbonitrile‒thiophene-2-carbaldehyde (1/0.5)
Asiri, Abdullah M.; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) o2484–o2485; doi:10.1107/S1600536810034434

data_2228109
_publ_section_title
;
 6-Amino-5-(1-amino-2,2-dicyanovinyl)-3,3a,4,5-tetrahydro-2<i>H</i>-indene-4-spiro-1'-cyclopentane-3a,7-dicarbonitrile--thiophene-2-carbaldehyde
 (1/0.5)
;
_journal_coeditor_code           XU5020
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2484
_journal_page_last               o2485
_journal_paper_doi               10.1107/S1600536810034434
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H18 N6, 0.5C5 H4 O S'
_chemical_formula_moiety         'C19 H18 N6, 0.5(C5 H4 O S)'
_chemical_formula_sum            'C21.5 H20 N6 O0.5 S0.5'
_chemical_formula_weight         386.46
_chemical_name_systematic
;
6-Amino-5-(1-amino-2,2-dicyanovinyl)-3,3a,4,5-tetrahydro-2<i>H</i>-indene-
4-spiro-1'-cyclopentane-3a,7-dicarbonitrile--thiophene-2-carbaldehyde (1/0.5)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                60.7030(10)
_cell_angle_beta                 77.841(2)
_cell_angle_gamma                89.879(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0181(14)
_cell_length_b                   13.8109(15)
_cell_length_c                   13.9000(15)
_cell_measurement_temperature    100(2)
_cell_volume                     1953.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.1191
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            18784
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8916
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+0.3194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2161
_reflns_number_gt                5141
_reflns_number_total             8916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5020.cif
_cod_data_source_block           I
_cod_database_code               2228109
_cod_database_fobs_code          2228109