2,9-Bis(1,3-benzothiazol-2-yl)-1,10-phenanthroline dichloromethane disolvate
Akther, Jesmin; Lindeman, Sergey; Karim, Mohammad Rezaul; Acta Crystallographica Section E 64 (2008) o1836–; doi:10.1107/S1600536808019995

data_2219339
_publ_section_title
;
 2,9-Bis(1,3-benzothiazol-2-yl)-1,10-phenanthroline dichloromethane
 disolvate
;
_journal_coeditor_code           HB2737
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1836
_journal_paper_doi               10.1107/S1600536808019995
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C26 H14 N4 S2, 2C H2 Cl2'
_chemical_formula_moiety         'C26 H14 N4 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C28 H18 Cl4 N4 S2'
_chemical_formula_weight         616.38
_chemical_melting_point_gt       573
_chemical_name_systematic
;
2,9-Bis(1,3-benzothiazol-2-yl)-1,10-phenanthroline dichloromethane disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.2340(10)
_cell_angle_beta                 102.1810(10)
_cell_angle_gamma                94.3350(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0969(2)
_cell_length_b                   12.3990(2)
_cell_length_c                   14.6006(3)
_cell_measurement_reflns_used    5710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3
_cell_volume                     1344.93(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP (Bruker, 2005)'
_computing_publication_material  'XCIF (Bruker, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10764
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         66.47
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    5.669
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.6095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                3831
_reflns_number_total             4352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2737.cif
_cod_data_source_block           I
_cod_database_code               2219339
_cod_database_fobs_code          2219339