Crystal structure of 1,3-bis{[4-(acetylsulfanyl)phenyl]ethynyl}azulene
Förster, Sebastian; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 71 (2015) o1099–o1100; doi:10.1107/S2056989016000323

data_2241492
_publ_section_title
;
 Crystal structure of 1,3-bis{[4-(acetylsulfanyl)phenyl]ethynyl}azulene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1099
_journal_page_last               o1100
_journal_paper_doi               10.1107/S2056989016000323
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C30 H20 O2 S2'
_chemical_formula_moiety         'C30 H20 O2 S2'
_chemical_formula_sum            'C30 H20 O2 S2'
_chemical_formula_weight         476.58
_chemical_name_systematic
1,3-Bis{[4-(acetylsulfanyl)phenyl]ethynyl}azulene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.0220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7674(3)
_cell_length_b                   8.9849(2)
_cell_length_c                   19.7586(4)
_cell_measurement_reflns_used    8057
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.50
_cell_volume                     2371.29(9)
_computing_cell_refinement
;
SAINT (Sheldrick, 2008)
;
_computing_data_collection       'APEX2 (Bruker AXS)'
_computing_data_reduction
;
SAINT (Sheldrick, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-2015 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36340
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         2.503
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.9423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       irregular
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+1.3470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                4422
_reflns_number_total             5898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7546sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2371.28(9)
_cod_database_code               2241492
_cod_database_fobs_code          2241492
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              2018
_shelx_res_checksum              75210
_shelxl_version_number           .2013