<i>fac</i>-[Bis(2-pyridylmethyl)amine-κ^3^<i>N</i>]tribromoindium(III)
Masumi Itazaki; Rie Ujihara; Hiroshi Nakazawa; Acta Crystallographica Section E 62 (2006) m1649–m1650; doi:10.1107/S1600536806023269

data_2209563
_publ_section_title
;
 <i>fac</i>-[Bis(2-pyridylmethyl)amine-\k^3^<i>N</i>]tribromoindium(III)
;
_journal_coeditor_code           IS2057
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1649
_journal_page_last               m1650
_journal_paper_doi               10.1107/S1600536806023269
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[In Br3 (C12 H13 N3)]'
_chemical_formula_moiety         'C12 H13 Br3 In N3'
_chemical_formula_sum            'C12 H13 Br3 In N3'
_chemical_formula_weight         553.80
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.995(2)
_cell_length_b                   14.227(2)
_cell_length_c                   7.9682(12)
_cell_measurement_reflns_used    5462
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      4.0836
_cell_volume                     1586.5(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14768
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.035
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_correction_T_min  0.4103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.689
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0529
_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^)+(0.05P)^2^+30P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                1802
_reflns_number_total             1877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2057.cif
_cod_data_source_block           I
_cod_original_cell_volume        1586.6(4)
_cod_database_code               2209563
_cod_database_fobs_code          2209563