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_2019505
_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 Cl3 (C15 H11 N3)]'
_chemical_formula_moiety         'C15 H11 Cl3 Ga N3'
_chemical_formula_sum            'C15 H11 Cl3 Ga N3'
_chemical_formula_weight         409.34
_chemical_name_systematic
Trichlorido(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     iterative
_cell_angle_alpha                90
_cell_angle_beta                 104.217(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2492(2)
_cell_length_b                   14.1770(3)
_cell_length_c                   13.7119(3)
_cell_measurement_reflns_used    5153
_cell_measurement_temperature    123.0(10)
_cell_measurement_theta_max      32.0120
_cell_measurement_theta_min      3.3790
_cell_volume                     1554.48(6)
_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    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123.0(10)
_diffrn_detector_area_resol_mean 15.9702
_diffrn_measured_fraction_theta_full 0.9941
_diffrn_measured_fraction_theta_max 0.9219
_diffrn_measurement_device_type
'Agilent SuperNova (single source at offset, Eos)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16866
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.310
_diffrn_reflns_theta_min         2.874
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2013), based on expression derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.0786
_exptl_crystal_size_mid          0.0525
_exptl_crystal_size_min          0.0235
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0140P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                3289
_reflns_number_total             5130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3045sup1.cif
_cod_data_source_block           GaCl3_Terpy
_cod_original_cell_volume        1554.47(7)
_cod_database_code               2019505
_cod_database_fobs_code          2019505