#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:09:42 +0100 (jue 24 de mar de 2016) $
#$Revision: 179679 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000102.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_7000102
loop_
_publ_author_name
'Marchant, Sarah'
'Tang, Christina Y.'
'Downs, Anthony J.'
'Greene, Tim M.'
'Himmel, Hans-Jörg'
'Parsons, Simon'
_publ_section_title
;
 Synthesis and structural characterisation of primary amine adducts of
 gallane, RH2N.GaH3, and of their decomposition products, [RHNGaH2]n(R
 = Me, n= 3; R =tBu, n= 2).
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3281
_journal_page_last               3290
_journal_paper_doi               10.1039/b508057f
_journal_year                    2005
_chemical_formula_moiety         'C8 H24 Ga2 N2'
_chemical_formula_sum            'C8 H24 Ga2 N2'
_chemical_formula_weight         287.73
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_audit_creation_date             05-05-06
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0630(15)
_cell_length_b                   16.964(2)
_cell_length_c                   7.9590(11)
_cell_measurement_reflns_used    3025
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     1358.7(3)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8661
_diffrn_reflns_theta_full        27.444
_diffrn_reflns_theta_max         28.888
_diffrn_reflns_theta_min         2.353
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0699
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1689
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(F²) + 0.05 + 3.53P]
where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1362
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1362
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1346
_reflns_number_total             1693
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2712(5)
_oxford_structure_analysis_title 'TBUGA2 in Pccn'
_cod_data_source_file            b508057f.txt
_cod_data_source_block           tbuga2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      'P c c n '
_cod_database_code               7000102
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y,z+1/2
x+1/2,-y,-z+1/2
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ga1 Ga 0.07843(7) 0.04164(3) 0.12290(7) 0.0471 1.0000 Uani D . . . . .
N1 N 0.0376(3) 0.05347(19) -0.1204(4) 0.0263 1.0000 Uani D . . . . .
C1 C -0.0044(4) 0.1298(3) -0.1959(6) 0.0305 1.0000 Uani . . . . . .
C2 C -0.0239(7) 0.1175(4) -0.3846(8) 0.0571 1.0000 Uani . . . . . .
C3 C -0.1308(6) 0.1585(4) -0.1145(10) 0.0690 1.0000 Uani . . . . . .
C4 C 0.1056(5) 0.1898(3) -0.1682(7) 0.0416 1.0000 Uani . . . . . .
H1 H 0.0293 0.1077 0.2317 0.0500 1.0000 Uiso D . . . . .
H2 H 0.2217 0.0256 0.1619 0.0500 1.0000 Uiso D . . . . .
H3 H 0.1131 0.0393 -0.1756 0.0316 1.0000 Uiso D . . . . .
H21 H 0.0594 0.0989 -0.4346 0.0856 1.0000 Uiso . . . . . .
H22 H -0.0497 0.1675 -0.4369 0.0856 1.0000 Uiso . . . . . .
H23 H -0.0938 0.0782 -0.4033 0.0856 1.0000 Uiso . . . . . .
H31 H -0.2015 0.1197 -0.1325 0.1035 1.0000 Uiso . . . . . .
H32 H -0.1568 0.2089 -0.1646 0.1035 1.0000 Uiso . . . . . .
H33 H -0.1161 0.1654 0.0063 0.1035 1.0000 Uiso . . . . . .
H41 H 0.1186 0.1980 -0.0475 0.0623 1.0000 Uiso . . . . . .
H42 H 0.0808 0.2399 -0.2212 0.0623 1.0000 Uiso . . . . . .
H43 H 0.1883 0.1703 -0.2183 0.0623 1.0000 Uiso . . . . . .
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
Ga1 0.0733(5) 0.0411(3) 0.0269(3) 0.0030(3) -0.0159(3) -0.0320(3)
N1 0.0302(17) 0.0248(16) 0.0240(16) 0.0013(15) 0.0036(15) -0.0015(13)
C1 0.024(2) 0.026(2) 0.042(2) 0.0042(19) -0.0042(19) 0.0045(17)
C2 0.077(4) 0.050(3) 0.044(3) 0.016(3) -0.023(3) -0.004(3)
C3 0.036(3) 0.060(4) 0.110(6) -0.012(4) 0.011(4) 0.018(3)
C4 0.047(3) 0.023(2) 0.055(3) 0.006(2) 0.000(2) -0.0041(19)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ga 0.1630 1.6090 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 2_555 Ga1 . N1 . 87.17(14) yes
N1 2_555 Ga1 . H1 . 114.7 no
N1 . Ga1 . H1 . 114.7 no
N1 2_555 Ga1 . H2 . 114.7 no
N1 . Ga1 . H2 . 114.7 no
H1 . Ga1 . H2 . 109.5 no
Ga1 2_555 N1 . Ga1 . 92.83(14) yes
Ga1 2_555 N1 . C1 . 122.3(3) yes
Ga1 . N1 . C1 . 122.6(3) yes
Ga1 2_555 N1 . H3 . 105.7 no
Ga1 . N1 . H3 . 105.7 no
C1 . N1 . H3 . 105.7 no
N1 . C1 . C2 . 108.3(4) yes
N1 . C1 . C3 . 110.3(4) yes
C2 . C1 . C3 . 111.0(5) yes
N1 . C1 . C4 . 108.5(4) yes
C2 . C1 . C4 . 109.1(4) yes
C3 . C1 . C4 . 109.6(4) yes
C1 . C2 . H21 . 109.5 no
C1 . C2 . H22 . 109.5 no
H21 . C2 . H22 . 109.5 no
C1 . C2 . H23 . 109.5 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.5 no
C1 . C3 . H31 . 109.4 no
C1 . C3 . H32 . 109.5 no
H31 . C3 . H32 . 109.5 no
C1 . C3 . H33 . 109.5 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.5 no
C1 . C4 . H41 . 109.5 no
C1 . C4 . H42 . 109.5 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 109.5 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 . N1 2_555 1.992(3) yes
Ga1 . N1 . 1.989(4) yes
Ga1 . H1 . 1.500 no
Ga1 . H2 . 1.500 no
N1 . C1 . 1.488(5) yes
N1 . H3 . 0.910 no
C1 . C2 . 1.529(7) yes
C1 . C3 . 1.508(7) yes
C1 . C4 . 1.520(6) yes
C2 . H21 . 0.980 no
C2 . H22 . 0.980 no
C2 . H23 . 0.980 no
C3 . H31 . 0.980 no
C3 . H32 . 0.980 no
C3 . H33 . 0.980 no
C4 . H41 . 0.980 no
C4 . H42 . 0.980 no
C4 . H43 . 0.980 no
