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_2006650
_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            'C19 H11 N3'
_chemical_formula_weight         281.31
_chemical_name_common            1,8a-dihydroazulene
_chemical_name_systematic
;
 1,1-dicyano-2-p-cyanophenyl-1,8a-dihydroazulene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                102.68(4)
_cell_angle_beta                 116.90(5)
_cell_angle_gamma                84.62(3)
_cell_formula_units_Z            2
_cell_length_a                   10.016(4)
_cell_length_b                   9.185(4)
_cell_length_c                   9.105(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      3.1
_cell_volume                     728.8(6)
_computing_cell_refinement       'Phillips PW110/20'
_computing_data_collection       'Phillips PW110/20 (Phillips, 1973)'
_computing_data_reduction        'PROCN (Phillips, 1973)'
_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       'Phillips PW1100 four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1788
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.139
_refine_ls_extinction_coef       0.013(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_obs          .0506
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1356
_refine_ls_wR_factor_obs         .1201
_reflns_number_observed          1308
_reflns_number_total             1788
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1031.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0650P)^2^+0.0635P] 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^)+(0.0650P)^2^+0.0635P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        728.8(5)
_cod_database_code               2006650