#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:41 +0100 (vie 25 de mar de 2016) $
#$Revision: 179811 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/07/7010706.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_7010706
loop_
_publ_author_name
'Tang, Christina Y.'
'Coxall, Robert A.'
'Downs, Anthony J.'
'Greene, Tim M.'
'Parsons, Simon'
_publ_section_title
;
 Oligomeric structures of the crystalline dimethylamine adducts
 Me2(H)N·MH3 (M = Al or Ga) and the dimethylamido
 derivative [Me2NGaH2]3
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2141
_journal_paper_doi               10.1039/b102667b
_journal_year                    2001
_chemical_formula_moiety         Me2NH-GaH3
_chemical_formula_sum            'C2 H10 Ga N'
_chemical_formula_weight         117.83
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.835(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.146(2)
_cell_length_b                   6.3918(12)
_cell_length_c                   10.4809(15)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1119.9(3)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       Omega-theta
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            2774
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.749
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0149(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    'Restrained refall/rigid group'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1634
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0281P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                861
_reflns_number_total             1634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102667b.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1120.0(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7010706
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
Ga1 Ga 0.18573(2) 0.06044(7) 0.07415(4) 0.0446(2) Uani 1 1 d D . .
H1 H 0.2224(19) 0.069(5) 0.207(2) 0.061(11) Uiso 1 1 d D . .
H2 H 0.1149(16) 0.176(6) 0.033(3) 0.072(12) Uiso 1 1 d D . .
H3 H 0.2313(19) 0.043(5) -0.022(3) 0.066(12) Uiso 1 1 d D . .
N1 N 0.13955(17) -0.2389(5) 0.0736(3) 0.0412(8) Uani 1 1 d . . .
H1N H 0.1824 -0.3286 0.0960 0.064(13) Uiso 1 1 calc R . .
C1 C 0.0953(2) -0.2991(7) -0.0581(4) 0.0600(12) Uani 1 1 d . . .
H1A H 0.0786 -0.4440 -0.0572 0.062(13) Uiso 1 1 calc R . .
H1B H 0.1295 -0.2828 -0.1197 0.070(14) Uiso 1 1 calc R . .
H1C H 0.0486 -0.2104 -0.0842 0.070(14) Uiso 1 1 calc R . .
C2 C 0.0906(3) -0.2666(8) 0.1713(4) 0.0626(13) Uani 1 1 d . . .
H2A H 0.0460 -0.1697 0.1531 0.064(13) Uiso 1 1 calc R . .
H2B H 0.1230 -0.2397 0.2580 0.060(12) Uiso 1 1 calc R . .
H2C H 0.0705 -0.4089 0.1671 0.085(16) Uiso 1 1 calc R . .
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 0.0474(3) 0.0399(3) 0.0471(3) -0.0024(3) 0.01152(18) -0.0003(3)
N1 0.0373(16) 0.0373(19) 0.0478(19) 0.0025(17) 0.0066(14) 0.0032(15)
C1 0.061(2) 0.053(3) 0.062(3) -0.013(3) 0.005(2) -0.011(3)
C2 0.057(2) 0.073(4) 0.060(3) 0.006(3) 0.018(2) -0.006(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 '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
N1 Ga1 H1 97.3(14) . . ?
N1 Ga1 H2 100.4(15) . . ?
H1 Ga1 H2 117(2) . . ?
N1 Ga1 H3 101.3(13) . . ?
H1 Ga1 H3 121(2) . . ?
H2 Ga1 H3 114(2) . . ?
C1 N1 C2 111.5(3) . . ?
C1 N1 Ga1 111.2(2) . . ?
C2 N1 Ga1 112.7(3) . . ?
C1 N1 H1N 107.0 . . ?
C2 N1 H1N 107.0 . . ?
Ga1 N1 H1N 107.0 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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
Ga1 N1 2.070(3) . ?
Ga1 H1 1.39(2) . ?
Ga1 H2 1.41(2) . ?
Ga1 H3 1.41(3) . ?
N1 C1 1.471(4) . ?
N1 C2 1.472(4) . ?
N1 H1N 0.9200 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
