1-Cyano-2-<i>p</i>-bromophenylazulene and 2-Azulenylmethyl 2-Anthraquinoate
Kaftory, Menahem; Botoshansky, Mark; Daub, Jörg; Mirlach, Albert; Acta Crystallographica Section C 53 (1997) 1907–1909; doi:10.1107/S0108270197009839

data_2006778
_publ_section_title
;
 1-Cyano-2-<i>p</i>-bromophenylazulene and 2-Azulenylmethyl
 2-Anthraquinoate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1907
_journal_page_last               1909
_journal_paper_doi               10.1107/S0108270197009839
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C17 H10 Br N'
_chemical_formula_weight         308.17
_chemical_name_common            1-cyano-2-p-bromophenyl-1,8a-azulene
_chemical_name_systematic
;
 1-cyano-2-p-bromophenyl-1,8a-azulene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.910(2)
_cell_length_b                   3.973(4)
_cell_length_c                   37.261(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.9
_cell_measurement_theta_min      41.9
_cell_volume                     1317.3(14)
_computing_molecular_graphics
'ORTEPII (Johnson, 1976); TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  WORD6.0
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_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    2.4693
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            2718
_diffrn_reflns_theta_max         77.60
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_count '200 reflection'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.102
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type
'\y scan (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            'Deep violet'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.759
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.141
_refine_ls_goodness_of_fit_obs   1.191
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_restrained_S_obs      1.191
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_obs          .0376
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.4972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1215
_refine_ls_wR_factor_obs         .1088
_reflns_number_observed          2058
_reflns_number_total             2718
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1032.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.4972P] 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^)+(0.0502P)^2^+0.4972P] 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      'P 21/n'
_cod_database_code               2006778