Trichlorido(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(dimethyl sulfoxide-κ<i>O</i>)indium(III)
Ahmadi, Roya; Kalateh, Khadijeh; Abedi, Anita; Amani, Vahid; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m1306–m1307; doi:10.1107/S1600536808029553

data_2219616
_publ_contact_author
;
  'Amani, Vahid'
   Islamic Azad University
   Shahr-e-Rey Branch
   Tehran
   Iran
;
_publ_section_title
;
 Trichlorido(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(dimethyl
 sulfoxide-\k<i>O</i>)indium(III)
;
_journal_coeditor_code           HK2532
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1306
_journal_page_last               m1307
_journal_paper_doi               10.1107/S1600536808029553
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[In Cl3 (C12 H12 N2) (C2 H6 O S)]'
_chemical_formula_moiety         'C14 H18 Cl3 In N2 O S'
_chemical_formula_sum            'C14 H18 Cl3 In N2 O S'
_chemical_formula_weight         483.54
_chemical_name_systematic
;
Trichlorido(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(dimethyl
sulfoxide-\k<i>O</i>)indium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2565(17)
_cell_length_b                   23.456(5)
_cell_length_c                   10.121(2)
_cell_measurement_reflns_used    2052
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      1.74
_cell_volume                     1884.6(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13791
_diffrn_reflns_theta_full        29.31
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  0.455
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.692
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+2.6542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                4804
_reflns_number_total             5046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2532.cif
_cod_data_source_block           I
_cod_original_cell_volume        1884.7(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219616
_cod_database_fobs_code          2219616