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#$Date: 2016-03-26 00:02:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180056 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/02/7050210.cif $
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#
# 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_7050210
loop_
_publ_author_name
'Baker, Robert J.'
'Jones, Cameron'
'Kloth, Marc'
'Mills, David P.'
_publ_section_title
;
 The reactivity of gallium(i) and indium(i) halides towards
 bipyridines, terpyridines, imino-substituted pyridines and
 bis(imino)acenaphthenes
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              207
_journal_paper_doi               10.1039/b310592j
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C20 H28 Ga2 I4 N4'
_chemical_formula_weight         971.50
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6170(19)
_cell_length_b                   14.831(3)
_cell_length_c                   10.140(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1382.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8771
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    6.431
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0290
_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)+(0.0249P)²+2.0236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                2611
_reflns_number_total             2811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310592j.txt
_cod_data_source_block           ccompound_6
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7050210
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_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
I1 I 0.33491(3) 0.079147(16) 0.34958(3) 0.02114(11) Uani 1 1 d . . .
I2 I 0.06089(3) 0.299916(17) 0.22097(3) 0.02517(11) Uani 1 1 d . . .
Ga1 Ga 0.09676(4) 0.15324(3) 0.35278(4) 0.01486(13) Uani 1 1 d . . .
N1 N -0.0655(4) 0.0734(2) 0.2412(3) 0.0172(7) Uani 1 1 d . . .
N2 N 0.0367(3) 0.1256(2) 0.5090(3) 0.0135(6) Uani 1 1 d . . .
C1 C -0.1314(4) 0.0341(2) 0.3258(4) 0.0148(7) Uani 1 1 d . . .
C2 C -0.2607(4) -0.0140(2) 0.2730(4) 0.0194(8) Uani 1 1 d . . .
H2 H -0.3082 -0.0410 0.3330 0.023 Uiso 1 1 calc R . .
C3 C -0.3181(5) -0.0216(3) 0.1314(4) 0.0244(9) Uani 1 1 d . . .
H3 H -0.4064 -0.0535 0.0929 0.029 Uiso 1 1 calc R . .
C4 C -0.2464(5) 0.0175(3) 0.0459(4) 0.0248(9) Uani 1 1 d . . .
H4 H -0.2839 0.0113 -0.0514 0.030 Uiso 1 1 calc R . .
C5 C -0.1209(5) 0.0651(3) 0.1027(4) 0.0228(9) Uani 1 1 d . . .
H5 H -0.0722 0.0926 0.0441 0.027 Uiso 1 1 calc R . .
C6 C -0.0496(4) 0.0432(2) 0.4785(3) 0.0124(7) Uani 1 1 d . . .
H6 H -0.1220 0.0440 0.5320 0.015 Uiso 1 1 calc R . .
C7 C -0.0151(4) 0.1969(2) 0.5867(4) 0.0154(8) Uani 1 1 d . . .
C8 C 0.0984(5) 0.2719(3) 0.6181(4) 0.0230(9) Uani 1 1 d . . .
H8A H 0.1945 0.2463 0.6636 0.035 Uiso 1 1 calc R . .
H8B H 0.0738 0.3165 0.6789 0.035 Uiso 1 1 calc R . .
H8C H 0.0998 0.3011 0.5318 0.035 Uiso 1 1 calc R . .
C9 C -0.1636(4) 0.2352(3) 0.5024(4) 0.0204(8) Uani 1 1 d . . .
H9A H -0.1552 0.2612 0.4162 0.031 Uiso 1 1 calc R . .
H9B H -0.1940 0.2821 0.5562 0.031 Uiso 1 1 calc R . .
H9C H -0.2360 0.1867 0.4813 0.031 Uiso 1 1 calc R . .
C10 C -0.0269(5) 0.1609(3) 0.7251(4) 0.0204(8) Uani 1 1 d . . .
H10A H -0.0953 0.1102 0.7082 0.031 Uiso 1 1 calc R . .
H10B H -0.0620 0.2090 0.7735 0.031 Uiso 1 1 calc R . .
H10C H 0.0690 0.1406 0.7818 0.031 Uiso 1 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 0.0033 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'
I I -0.4742 1.8119 '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
N2 Ga1 N1 88.05(13) . . ?
N2 Ga1 I2 127.22(9) . . ?
N1 Ga1 I2 104.24(9) . . ?
N2 Ga1 I1 114.58(9) . . ?
N1 Ga1 I1 106.81(9) . . ?
I2 Ga1 I1 110.38(2) . . ?
C1 N1 C5 120.6(3) . . ?
C1 N1 Ga1 109.2(2) . . ?
C5 N1 Ga1 129.7(3) . . ?
C6 N2 C7 116.7(3) . . ?
C6 N2 Ga1 107.5(2) . . ?
C7 N2 Ga1 121.6(2) . . ?
N1 C1 C2 120.8(3) . . ?
N1 C1 C6 114.4(3) . . ?
C2 C1 C6 124.8(3) . . ?
C3 C2 C1 118.5(4) . . ?
C4 C3 C2 119.8(4) . . ?
C5 C4 C3 119.5(4) . . ?
N1 C5 C4 120.8(4) . . ?
N2 C6 C1 112.4(3) . . ?
N2 C6 C6 111.2(4) . 3_556 ?
C1 C6 C6 107.3(3) . 3_556 ?
N2 C7 C8 107.3(3) . . ?
N2 C7 C10 111.3(3) . . ?
C8 C7 C10 107.7(3) . . ?
N2 C7 C9 111.6(3) . . ?
C8 C7 C9 109.6(3) . . ?
C10 C7 C9 109.2(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
I1 Ga1 2.5490(6) . ?
I2 Ga1 2.5232(6) . ?
Ga1 N2 1.884(3) . ?
Ga1 N1 2.020(3) . ?
N1 C1 1.341(5) . ?
N1 C5 1.353(5) . ?
N2 C6 1.459(5) . ?
N2 C7 1.489(4) . ?
C1 C2 1.397(5) . ?
C1 C6 1.522(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.383(6) . ?
C4 C5 1.370(6) . ?
C6 C6 1.581(7) 3_556 ?
C7 C8 1.525(5) . ?
C7 C10 1.537(5) . ?
C7 C9 1.541(5) . ?
