Trichlorido(5,5'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(dimethylformamide-κ<i>O</i>)indium(III) hemihydrate
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Khazali, Fereydoon; Aghajeri, Manouchehr; Borsalani, Ali; Acta Crystallographica Section E 68 (2012) m1448–m1449; doi:10.1107/S1600536812044698

data_2237070
_publ_section_title
;
 Trichlorido(5,5'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(dimethylformamide-\k<i>O</i>)indium(III)
 hemihydrate
;
_journal_coeditor_code           XU5639
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1448
_journal_page_last               m1449
_journal_paper_doi               10.1107/S1600536812044698
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[In Cl3 (C12 H12 N2) (C3 H7 N O)], 0.5H2 O'
_chemical_formula_moiety         'C15 H19 Cl3 In N3 O, 0.5(H2 O)'
_chemical_formula_sum            'C15 H20 Cl3 In N3 O1.5'
_chemical_formula_weight         487.51
_chemical_name_systematic
;
Trichlorido(5,5'-dimethyl-2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')(dimethylformamide-\k<i>O</i>)indium(III) hemihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.089(4)
_cell_angle_beta                 96.024(3)
_cell_angle_gamma                96.448(4)
_cell_formula_units_Z            4
_cell_length_a                   11.3021(5)
_cell_length_b                   11.4445(5)
_cell_length_c                   15.0860(6)
_cell_measurement_reflns_used    15402
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.39
_cell_volume                     1927.34(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15402
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.6880
_exptl_absorpt_correction_T_min  0.6012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0309P)^2^+0.5815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                6051
_reflns_number_total             7524
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5639.cif
_cod_data_source_block           I
_cod_database_code               2237070
_cod_database_fobs_code          2237070