2-<i>p</i>-Cyanophenyl-1,8a-dihydroazulene-1,1-dicarbonitrile and Methyl 1-Cyano-2-<i>p</i>-cyanophenyl-1,8a-dihydroazulene-1-carboxylate
Kaftory, Menahem; Botoshansky, Mark; Daub, Jörg; Christian Fischer; Alexander Bross; Acta Crystallographica Section C 53 (1997) 1665–1667; doi:10.1107/S0108270197009499

data_2006651
_publ_section_title
;
 2-<i>p</i>-Cyanophenyl-1,8a-dihydroazulene-1,1-dicarbonitrile and
 Methyl
 1-Cyano-2-<i>p</i>-cyanophenyl-1,8a-dihydroazulene-1-carboxylate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1665
_journal_page_last               1667
_journal_paper_doi               10.1107/S0108270197009499
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C20 H14 N2 O2'
_chemical_formula_weight         314.33
_chemical_name_common            1,8a-dihydroazulene
_chemical_name_systematic
;
 1-cyano,1-methoxycarbonyl-2-p-cyanophenyl-1,8a-dihydroazulene
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 129.514(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.965(2)
_cell_length_b                   13.649(2)
_cell_length_c                   16.987(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.9
_cell_measurement_theta_min      43.4
_cell_volume                     3213.4(7)
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  WORD6.0
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-6S diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3212
_diffrn_reflns_theta_max         77.60
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.198
_refine_ls_extinction_coef       0.00148(14)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.099
_refine_ls_goodness_of_fit_obs   1.190
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_obs          .0378
_refine_ls_shift/esd_max         0.082
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.9474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1192
_refine_ls_wR_factor_obs         .1112
_reflns_number_observed          2448
_reflns_number_total             3212
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1031.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.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.9474P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.9474P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006651