#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/34/7013429.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_7013429
loop_
_publ_author_name
'Carmalt, Claire J.'
'Mileham, John D.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Reactivity of GaX3 with silylamines and thermal decomposition of the
 compounds [Cl2Ga{NH(SiMe3)}]2 and [Cl3Ga{NH(SiMe3)2}]
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4255
_journal_paper_doi               10.1039/b307763m
_journal_year                    2003
_chemical_formula_sum            'C8 H20 Cl4 Ga2 N2'
_chemical_formula_weight         425.50
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.286(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4619(10)
_cell_length_b                   11.8491(15)
_cell_length_c                   10.730(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      5.59
_cell_volume                     816.6(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1490
_diffrn_reflns_theta_max         63.95
_diffrn_reflns_theta_min         5.58
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.898
_exptl_absorpt_correction_T_max  0.1196
_exptl_absorpt_correction_T_min  0.0230
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       prisms
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0324(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.206
_refine_ls_goodness_of_fit_obs   1.208
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1348
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.402
_refine_ls_restrained_S_obs      1.207
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_obs          0.0345
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+0.6039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1070
_refine_ls_wR_factor_obs         0.0928
_reflns_number_observed          1343
_reflns_number_total             1361
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b307763m.txt
_cod_data_source_block           Compound_8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.6039P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.6039P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        816.7(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C8 H20 N2 Cl4 Ga2'
_cod_database_code               7013429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.0315(3) 0.0328(3) 0.0332(3) 0.00027(13) 0.0040(2) -0.00027(13)
Cl1 0.0344(4) 0.0492(5) 0.0552(5) -0.0052(4) 0.0001(3) -0.0057(3)
Cl2 0.0528(5) 0.0403(5) 0.0543(5) 0.0076(4) 0.0109(4) 0.0112(3)
N 0.0290(13) 0.0368(13) 0.0306(12) 0.0008(10) 0.0018(10) 0.0015(10)
C1 0.039(2) 0.044(2) 0.0283(14) 0.0007(13) 0.0008(12) -0.0004(14)
C2 0.056(2) 0.054(2) 0.037(2) -0.0075(15) 0.001(2) 0.004(2)
C3 0.051(2) 0.062(2) 0.041(2) 0.010(2) 0.010(2) -0.008(2)
C4 0.043(2) 0.058(2) 0.039(2) 0.007(2) -0.0016(14) 0.005(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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ga Ga 0.09215(5) 0.61030(3) 0.00743(3) 0.0324(2) Uani 1 d . .
Cl1 Cl 0.41288(12) 0.64553(8) 0.07406(8) 0.0466(3) Uani 1 d . .
Cl2 Cl -0.06798(14) 0.76331(7) -0.04857(8) 0.0488(3) Uani 1 d . .
N N 0.0769(4) 0.4821(2) -0.1111(2) 0.0323(6) Uani 1 d D .
H H 0.2033(23) 0.4507(27) -0.0923(31) 0.032(8) Uiso 1 d D .
C1 C 0.0399(5) 0.4939(3) -0.2524(3) 0.0372(7) Uani 1 d . .
C2 C 0.0665(7) 0.3770(3) -0.3080(4) 0.0493(9) Uani 1 d . .
H2A H 0.2082(7) 0.3498(3) -0.2830(4) 0.074 Uiso 1 calc R .
H2B H 0.0424(7) 0.3812(3) -0.3996(4) 0.074 Uiso 1 calc R .
H2C H -0.0339(7) 0.3248(3) -0.2771(4) 0.074 Uiso 1 calc R .
C3 C 0.2027(6) 0.5751(4) -0.2931(3) 0.0510(9) Uani 1 d . .
H3A H 0.3421(6) 0.5447(4) -0.2682(3) 0.077 Uiso 1 calc R .
H3B H 0.1885(6) 0.6485(4) -0.2528(3) 0.077 Uiso 1 calc R .
H3C H 0.1820(6) 0.5842(4) -0.3844(3) 0.077 Uiso 1 calc R .
C4 C -0.1785(5) 0.5384(3) -0.2895(3) 0.0473(8) Uani 1 d . .
H4A H -0.2804(5) 0.4850(3) -0.2625(3) 0.071 Uiso 1 calc R .
H4B H -0.2013(5) 0.5474(3) -0.3808(3) 0.071 Uiso 1 calc R .
H4C H -0.1947(5) 0.6117(3) -0.2493(3) 0.071 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 '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
N Ga N 86.82(10) 3_565 . ?
N Ga Cl2 110.33(8) 3_565 . ?
N Ga Cl2 118.81(8) . . ?
N Ga Cl1 119.44(8) 3_565 . ?
N Ga Cl1 109.89(8) . . ?
Cl2 Ga Cl1 110.26(4) . . ?
N Ga Ga 43.46(7) 3_565 3_565 ?
N Ga Ga 43.36(7) . 3_565 ?
Cl2 Ga Ga 124.82(3) . 3_565 ?
Cl1 Ga Ga 124.91(3) . 3_565 ?
C1 N Ga 125.4(2) . 3_565 ?
C1 N Ga 124.3(2) . . ?
Ga N Ga 93.18(10) 3_565 . ?
N C1 C4 109.6(2) . . ?
N C1 C3 107.9(3) . . ?
C4 C1 C3 110.8(3) . . ?
N C1 C2 107.2(3) . . ?
C4 C1 C2 110.8(3) . . ?
C3 C1 C2 110.5(3) . . ?
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 N 1.973(2) 3_565 ?
Ga N 1.977(2) . ?
Ga Cl2 2.1408(9) . ?
Ga Cl1 2.1579(9) . ?
Ga Ga 2.8695(8) 3_565 ?
N C1 1.516(4) . ?
N Ga 1.973(2) 3_565 ?
C1 C4 1.518(4) . ?
C1 C3 1.524(5) . ?
C1 C2 1.526(5) . ?
