2-[4-(Methylsulfanyl)phenyl]naphtho[1,8-<i>de</i>][1,3,2]diazaborinane
Slabber, Cathryn A.; Akerman, Matthew P.; Robinson, Ross S.; Acta Crystallographica Section E 67 (2011) o1338–; doi:10.1107/S1600536811014693

data_2230424
_publ_section_title
;
 2-[4-(Methylsulfanyl)phenyl]naphtho[1,8-<i>de</i>][1,3,2]diazaborinane
;
_journal_coeditor_code           LW2059
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1338
_journal_paper_doi               10.1107/S1600536811014693
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H15 B N2 S'
_chemical_formula_moiety         'C17 H15 B N2 S'
_chemical_formula_sum            'C17 H15 B N2 S'
_chemical_formula_weight         290.18
_chemical_name_systematic
;
2-[4-(Methylsulfanyl)phenyl]naphtho[1,8-<i>de</i>][1,3,2]diazaborinane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.411(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7594(6)
_cell_length_b                   9.0545(3)
_cell_length_c                   12.7830(5)
_cell_measurement_reflns_used    5105
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.0008
_cell_measurement_theta_min      2.8361
_cell_volume                     1461.46(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
PLATON (Spek, 2009), SHELXL97 (Sheldrick, 2008) and WinGX
(Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.4190
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 2 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14782
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.07
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.9385
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0834P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                2774
_reflns_number_total             4709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lw2059.cif
_cod_data_source_block           I
_cod_original_cell_volume        1461.46(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230424
_cod_database_fobs_code          2230424