#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/07/7010705.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_7010705
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         H3Ga-NHMe2
_chemical_formula_sum            'C2 H10 Ga N'
_chemical_formula_weight         117.83
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           'Monoclinic, twinned via 2[001]'
_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                 102.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.965(5)
_cell_length_b                   6.365(2)
_cell_length_c                   10.395(3)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1096.8(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5929
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.850
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   'Optimised numerical'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0012(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   1.043
_refine_ls_hydrogen_treatment    'rotating group (Me)/restrained refxyz'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         976
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0365
_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)+(0.0514P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                760
_reflns_number_total             976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102667b.txt
_cod_data_source_block           2
_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:

'_atom_sites_solution_hydrogens' value 'difference map' was changed
to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1096.7(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7010705
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 0.18628(4) 0.06338(9) 0.07368(6) 0.0247(3) Uani 1 1 d D . .
H1 H 0.111(2) 0.193(8) 0.033(4) 0.030(8) Uiso 1 1 d D . .
H2 H 0.223(3) 0.092(8) 0.216(3) 0.030(8) Uiso 1 1 d D . .
H3 H 0.232(3) 0.053(8) -0.035(4) 0.030(8) Uiso 1 1 d D . .
N1 N 0.1399(3) -0.2390(7) 0.0734(4) 0.0231(10) Uani 1 1 d . . .
H1N H 0.1834 -0.3304 0.0966 0.028 Uiso 1 1 calc R . .
C1 C 0.0954(4) -0.2991(10) -0.0593(5) 0.0338(13) Uani 1 1 d . . .
H1A H 0.0793 -0.4470 -0.0590 0.051 Uiso 1 1 calc R . .
H1B H 0.1302 -0.2794 -0.1226 0.051 Uiso 1 1 calc R . .
H1C H 0.0473 -0.2110 -0.0846 0.051 Uiso 1 1 calc R . .
C2 C 0.0895(4) -0.2628(9) 0.1722(5) 0.0369(15) Uani 1 1 d . . .
H2A H 0.0441 -0.1644 0.1523 0.055 Uiso 1 1 calc R . .
H2B H 0.1220 -0.2328 0.2600 0.055 Uiso 1 1 calc R . .
H2C H 0.0690 -0.4069 0.1697 0.055 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 0.0294(4) 0.0189(3) 0.0264(4) -0.0012(3) 0.0075(2) 0.0000(3)
N1 0.019(2) 0.020(2) 0.029(2) 0.000(2) 0.0022(18) 0.0040(19)
C1 0.036(3) 0.031(3) 0.033(3) -0.006(3) 0.004(2) -0.007(3)
C2 0.035(3) 0.036(4) 0.042(4) 0.010(3) 0.013(3) -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 102(2) . . ?
N1 Ga1 H2 101(2) . . ?
H1 Ga1 H2 111(3) . . ?
N1 Ga1 H3 102.3(19) . . ?
H1 Ga1 H3 111(3) . . ?
H2 Ga1 H3 126(3) . . ?
C1 N1 C2 111.5(4) . . ?
C1 N1 Ga1 111.1(3) . . ?
C2 N1 Ga1 111.6(3) . . ?
C1 N1 H1N 107.4 . . ?
C2 N1 H1N 107.4 . . ?
Ga1 N1 H1N 107.4 . . ?
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 2.079(4) . ?
Ga1 H1 1.50(3) . ?
Ga1 H2 1.49(3) . ?
Ga1 H3 1.50(3) . ?
N1 C1 1.475(6) . ?
N1 C2 1.477(6) . ?
N1 H1N 0.9300 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
