#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/84/4318449.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4318449
loop_
_publ_author_name
'Stefan Nogai'
'Hubert Schmidbaur'
_publ_contact_author
;
    Prof. Dr. H. Schmidbaur
    Anorganisch-chemisches Institut
    der Technischen Universität München
    Lichtenbergstras̈e 4
    D-85747 Garching
    Germany
;
_publ_contact_author_email       H.Schmidbaur@lrz.tu-muenchen.de
_publ_contact_author_fax         '++49 89 2891-3125'
_publ_contact_author_phone       '++49 89 2891-3130'
_publ_section_title
;
 Dichlorogallane (HGaCl2)2: Its Molecular Structure and Synthetic
 Potential
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4770
_journal_page_last               4774
_journal_paper_doi               10.1021/ic0203015
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Cl4 Ga2 H2'
_chemical_formula_weight         283.26
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 93.5180(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2022(2)
_cell_length_b                   11.9315(4)
_cell_length_c                   9.8978(3)
_cell_measurement_reflns_used    15708
_cell_measurement_temperature    143(2)
_cell_volume                     731.07(4)
_computing_cell_refinement       DENZO
_computing_data_collection       XPRESS
_computing_data_reduction        SCALEPACK
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'NONIUS DIP 2020'
_diffrn_measurement_method       phi-rotation
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15708
_diffrn_reflns_theta_full        31.93
_diffrn_reflns_theta_max         31.93
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    8.707
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_type   delabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         1241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0250
_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/[σ²(Fo²)+(0.0000P)²+0.2656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                1161
_reflns_number_total             1241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0203015_1.cif
_cod_data_source_block           nog14
_cod_original_formula_sum        'H2 Cl4 Ga2'
_cod_database_code               4318449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga 0.19837(3) 0.131339(17) 0.57801(2) 0.03699(9) Uani 1 1 d . . .
Cl1 Cl -0.14626(7) 0.11078(4) 0.58129(5) 0.03842(12) Uani 1 1 d . . .
Cl2 Cl 0.25623(9) 0.18131(4) 0.35700(5) 0.04691(14) Uani 1 1 d . . .
H H 0.358(4) 0.060(2) 0.633(3) 0.049(6) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga 0.03109(14) 0.04104(15) 0.03907(15) 0.00009(7) 0.00415(11) -0.00895(7)
Cl1 0.0301(2) 0.0376(2) 0.0478(3) -0.00157(17) 0.0041(2) -0.00484(16)
Cl2 0.0606(3) 0.0447(3) 0.0363(2) -0.00734(18) 0.0109(2) -0.0230(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ga Cl2 104.77(2) . . ?
Cl1 Ga Cl2 101.98(2) . 7_556 ?
Cl2 Ga Cl2 89.467(18) . 7_556 ?
Cl1 Ga H 127.3(10) . . ?
Cl2 Ga H 112.3(10) . . ?
Cl2 Ga H 114.1(10) 7_556 . ?
Ga Cl2 Ga 90.533(18) . 7_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga Cl1 2.1538(5) . ?
Ga Cl2 2.3165(5) . ?
Ga Cl2 2.3383(5) 7_556 ?
Ga H 1.39(2) . ?
Cl2 Ga 2.3383(5) 7_556 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Ga Cl2 Ga 102.25(2) . . . 7_556 ?
Cl2 Ga Cl2 Ga 0.0 7_556 . . 7_556 ?
