Masking of Lewis acidity trends in the solid-state structures of trichlorido- and tribromido(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')gallium(III)
Kazakov, Igor V.; Bodensteiner, Michael; Timoshkin, Alexey Y.; Acta Crystallographica Section C 70 (2014) 312–314; doi:10.1107/S2053229614003349

data_2019504
_publ_section_title
;
 Masking of Lewis acidity trends in the solid-state structures of
 trichlorido- and
 tribromido(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')gallium(III)
;
_journal_coeditor_code           OV3045
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              312
_journal_page_last               314
_journal_paper_doi               10.1107/S2053229614003349
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ga Br3 (C15 H11 N3)]'
_chemical_formula_moiety         'C15 H11 Br3 Ga N3'
_chemical_formula_sum            'C15 H11 Br3 Ga N3'
_chemical_formula_weight         542.72
_chemical_name_systematic
Tribromido(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')gallium(III)
_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
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.36020(10)
_cell_length_b                   14.51330(10)
_cell_length_c                   13.98740(10)
_cell_measurement_reflns_used    16135
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.5365
_cell_measurement_theta_min      3.0424
_cell_volume                     1639.57(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction (Gemini Ultra, Ruby CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26629
_diffrn_reflns_theta_full        73.69
_diffrn_reflns_theta_max         73.69
_diffrn_reflns_theta_min         4.47
_exptl_absorpt_coefficient_mu    10.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2013), based on expression derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.457
_refine_ls_extinction_coef       0.00013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0251P)^2^+1.7521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                3116
_reflns_number_total             3288
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ov3045sup1.cif
_cod_data_source_block           GaBr3_Terpy
_cod_database_code               2019504
_cod_database_fobs_code          2019504