(Acetonitrile-κ<i>N</i>)trichloridogallium(III)
Markus Schaffrath; Axel Schulz; Alexander Villinger; Acta Crystallographica Section E 63 (2007) m2764–m2764; doi:10.1107/S1600536807043516

data_2216152
_publ_section_title
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 (Acetonitrile-\k<i>N</i>)trichloridogallium(III)
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_journal_coeditor_code           WM2142
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2764
_journal_page_last               m2764
_journal_paper_doi               10.1107/S1600536807043516
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ga Cl3 (C2 H3 N)]'
_chemical_formula_moiety         'C2 H3 Cl3 Ga N'
_chemical_formula_sum            'C2 H3 Cl3 Ga N'
_chemical_formula_weight         217.12
_chemical_name_common            'Gallium trichloride--acetonitrile'
_chemical_name_systematic
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(Acetonitrile-\k<i>N</i>)trichloridogallium(III)
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   9.1760(18)
_cell_length_b                   7.5100(15)
_cell_length_c                   10.857(2)
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.400
_cell_measurement_theta_min      5.814
_cell_volume                     748.2(3)
_computing_cell_refinement       'APEX2 (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97  (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker--Nonius Apex X8 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11546
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.640
_exptl_absorpt_correction_T_max  0.6598
_exptl_absorpt_correction_T_min  0.1301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.378
_refine_ls_extinction_coef       0.0018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+0.2025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                878
_reflns_number_total             1011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2142.cif
_cod_data_source_block           I
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01
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_cod_database_code               2216152
_cod_database_fobs_code          2216152