2-(5-Bromothiophen-2-yl)-1-phenyl-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole
Kavitha, T.; Mayakrishnan, Sivakalai; Perumal, T. Paramasivam; Suvasini, Chandramouleeswaran; Lakshmi, Srinivasakannan; IUCrData 2 (2017) x170089–; doi:10.1107/S241431461700089X

data_1545118
_publ_section_title
;
 2-(5-Bromothiophen-2-yl)-1-phenyl-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole
;
_journal_coeditor_code           SU4124
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170089
_journal_paper_doi               10.1107/S241431461700089X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C25 H15 Br N2 S'
_chemical_formula_moiety         'C25 H15 Br N2 S'
_chemical_formula_sum            'C25 H15 Br N2 S'
_chemical_formula_weight         455.36
_chemical_name_systematic
;
2-(5-Bromothiophen-2-yl)-1-phenyl-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/3
_cell_angle_alpha                90
_cell_angle_beta                 109.6630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2966(4)
_cell_length_b                   23.0723(11)
_cell_length_c                   9.8089(4)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      47.536
_cell_measurement_theta_min      4.410
_cell_volume                     1981.26(15)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae <i>et al.</i>,
2008)
and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'Bruker Kappa AXEXII CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            38101
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.765
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       Block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+1.1409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2628
_reflns_number_total             3481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4124sup1.cif
_cod_data_source_block           I
_cod_database_code               1545118
_cod_database_fobs_code          1545118
_shelx_hkl_checksum              2807
_shelx_res_checksum              57477