Crystal structure of 1-iodo-3-{[4-(<i>tert</i>-butylsulfanyl)phenyl]ethynyl}azulene
Förster, Sebastian; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 71 (2015) o544–o545; doi:10.1107/S2056989015012542

data_2240900
_publ_section_title
;
 Crystal structure of
 1-iodo-3-{[4-(<i>tert</i>-butylsulfanyl)phenyl]ethynyl}azulene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o544
_journal_page_last               o545
_journal_paper_doi               10.1107/S2056989015012542
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C22 H19 I S'
_chemical_formula_moiety         'C22 H19 I S'
_chemical_formula_sum            'C22 H19 I S'
_chemical_formula_weight         442.33
_chemical_name_systematic
;
3-{[4-(<i>tert</i>-Butylsulfanyl)phenyl]ethynyl}-1-iodo-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                 113.8510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7222(2)
_cell_length_b                   11.9892(2)
_cell_length_c                   13.7895(3)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.05
_cell_measurement_theta_min      2.50
_cell_volume                     1923.68(6)
_computing_cell_refinement
;
SAINT-NT (Sheldrick, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT-NT (Sheldrick, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0235
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23474
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.100
_diffrn_reflns_theta_min         1.840
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.8022
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       irregular
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.9341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                4688
_reflns_number_total             5163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7447sup1.cif
_cod_data_source_block           I
_cod_database_code               2240900
_cod_database_fobs_code          2240900
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.802
_shelx_hkl_checksum              8557
_shelx_res_checksum              51462
_shelxl_version_number           .2013