#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:36:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179486 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/83/4338374.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_4338374
loop_
_publ_author_name
'Fedushkin, Igor L.'
'Skatova, Alexandra A.'
'Dodonov, Vladimir A.'
'Chudakova, Valentina A.'
'Bazyakina, Natalia L.'
'Piskunov, Alexander V.'
'Demeshko, Serhiy V.'
'Fukin, Georgy K.'
_publ_section_title
;
 Digallane with redox-active diimine ligand: dualism of electron-transfer
 reactions.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5159
_journal_page_last               5170
_journal_paper_doi               10.1021/ic500259k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C76 H90 Ga2 I2 N4 O2'
_chemical_formula_weight         1484.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.3430(10)
_cell_angle_beta                 70.4290(10)
_cell_angle_gamma                66.6210(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7776(6)
_cell_length_b                   12.9040(7)
_cell_length_c                   14.3443(8)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1716.76(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10513
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  0.7812
_exptl_absorpt_correction_T_min  0.5824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.860
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0424
_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)+(0.0745P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                5669
_reflns_number_total             6724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500259k_si_001.cif
_cod_data_source_block           gaibianm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338371--4338377.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338374
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ga1 Ga 0.39767(3) 0.50358(2) 0.072886(19) 0.02090(6) Uani 1 1 d .
I1 I 0.181504(16) 0.525012(14) 0.018770(12) 0.03141(5) Uani 1 1 d .
N1 N 0.3396(2) 0.61279(16) 0.17214(14) 0.0219(5) Uani 1 1 d .
N2 N 0.4164(2) 0.38498(16) 0.18838(15) 0.0212(4) Uani 1 1 d .
C1 C 0.3537(2) 0.5537(2) 0.26062(18) 0.0215(5) Uani 1 1 d .
C2 C 0.3937(2) 0.4334(2) 0.26889(18) 0.0214(5) Uani 1 1 d .
C3 C 0.3946(2) 0.3890(2) 0.37222(18) 0.0236(5) Uani 1 1 d .
C4 C 0.3550(2) 0.4853(2) 0.42212(18) 0.0239(6) Uani 1 1 d .
C5 C 0.3315(2) 0.5880(2) 0.35824(18) 0.0232(5) Uani 1 1 d .
C6 C 0.2939(3) 0.6882(2) 0.39688(19) 0.0274(6) Uani 1 1 d .
H6A H 0.2783 0.7580 0.3556 0.033 Uiso 1 1 calc R
C7 C 0.2787(3) 0.6854(2) 0.4999(2) 0.0323(6) Uani 1 1 d .
H7A H 0.2531 0.7545 0.5268 0.039 Uiso 1 1 calc R
C8 C 0.3002(3) 0.5853(2) 0.5620(2) 0.0319(6) Uani 1 1 d .
H8A H 0.2889 0.5865 0.6304 0.038 Uiso 1 1 calc R
C9 C 0.3389(3) 0.4806(2) 0.52405(19) 0.0280(6) Uani 1 1 d .
C10 C 0.3645(3) 0.3711(2) 0.57732(19) 0.0316(6) Uani 1 1 d .
H10A H 0.3540 0.3629 0.6467 0.038 Uiso 1 1 calc R
C11 C 0.4038(3) 0.2780(2) 0.5298(2) 0.0321(7) Uani 1 1 d .
H11A H 0.4203 0.2059 0.5675 0.039 Uiso 1 1 calc R
C12 C 0.4216(3) 0.2834(2) 0.42583(19) 0.0275(6) Uani 1 1 d .
H12A H 0.4510 0.2166 0.3946 0.033 Uiso 1 1 calc R
C13 C 0.2716(3) 0.7336(2) 0.17085(18) 0.0232(5) Uani 1 1 d .
C14 C 0.1253(3) 0.7783(2) 0.20914(19) 0.0273(6) Uani 1 1 d .
C15 C 0.0629(3) 0.8950(2) 0.2145(2) 0.0331(7) Uani 1 1 d .
H15A H -0.0361 0.9273 0.2415 0.040 Uiso 1 1 calc R
C16 C 0.1416(3) 0.9649(2) 0.1815(2) 0.0354(7) Uani 1 1 d .
H16A H 0.0970 1.0441 0.1871 0.043 Uiso 1 1 calc R
C17 C 0.2860(3) 0.9192(2) 0.1399(2) 0.0311(6) Uani 1 1 d .
H17A H 0.3389 0.9682 0.1155 0.037 Uiso 1 1 calc R
C18 C 0.3546(3) 0.8036(2) 0.13343(18) 0.0240(5) Uani 1 1 d .
C19 C 0.0339(3) 0.7052(2) 0.2438(2) 0.0311(6) Uani 1 1 d .
H19A H 0.0935 0.6286 0.2203 0.037 Uiso 1 1 calc R
C20 C -0.0911(3) 0.7521(3) 0.1998(3) 0.0435(8) Uani 1 1 d .
H20A H -0.0589 0.7727 0.1282 0.065 Uiso 1 1 calc R
H20B H -0.1613 0.8194 0.2320 0.065 Uiso 1 1 calc R
H20C H -0.1334 0.6941 0.2110 0.065 Uiso 1 1 calc R
C21 C -0.0207(3) 0.6886(3) 0.3585(2) 0.0424(8) Uani 1 1 d .
H21A H 0.0593 0.6518 0.3869 0.064 Uiso 1 1 calc R
H21B H -0.0785 0.6408 0.3772 0.064 Uiso 1 1 calc R
H21C H -0.0776 0.7626 0.3841 0.064 Uiso 1 1 calc R
C22 C 0.5131(3) 0.7519(2) 0.09043(19) 0.0273(6) Uani 1 1 d .
H22A H 0.5318 0.6882 0.0527 0.033 Uiso 1 1 calc R
C23 C 0.5775(3) 0.8349(2) 0.0181(2) 0.0349(7) Uani 1 1 d .
H23A H 0.5263 0.8703 -0.0323 0.052 Uiso 1 1 calc R
H23B H 0.6765 0.7941 -0.0143 0.052 Uiso 1 1 calc R
H23C H 0.5712 0.8936 0.0545 0.052 Uiso 1 1 calc R
C24 C 0.5875(3) 0.7018(2) 0.1724(2) 0.0314(6) Uani 1 1 d .
H24A H 0.5544 0.6417 0.2141 0.047 Uiso 1 1 calc R
H24B H 0.5665 0.7615 0.2134 0.047 Uiso 1 1 calc R
H24C H 0.6892 0.6702 0.1425 0.047 Uiso 1 1 calc R
C25 C 0.4342(3) 0.2658(2) 0.20222(18) 0.0243(5) Uani 1 1 d .
C26 C 0.5705(3) 0.1848(2) 0.17961(19) 0.0273(6) Uani 1 1 d .
C27 C 0.5850(3) 0.0708(2) 0.2025(2) 0.0344(7) Uani 1 1 d .
H27A H 0.6760 0.0140 0.1876 0.041 Uiso 1 1 calc R
C28 C 0.4677(3) 0.0395(2) 0.2468(2) 0.0372(7) Uani 1 1 d .
H28A H 0.4797 -0.0386 0.2645 0.045 Uiso 1 1 calc R
C29 C 0.3345(3) 0.1195(2) 0.2656(2) 0.0333(6) Uani 1 1 d .
H29A H 0.2556 0.0958 0.2936 0.040 Uiso 1 1 calc R
C30 C 0.3136(3) 0.2354(2) 0.24394(19) 0.0272(6) Uani 1 1 d .
C31 C 0.6995(3) 0.2199(2) 0.1339(2) 0.0304(6) Uani 1 1 d .
H31A H 0.6702 0.2942 0.0930 0.036 Uiso 1 1 calc R
C32 C 0.7504(3) 0.2393(3) 0.2151(2) 0.0430(8) Uani 1 1 d .
H32A H 0.6731 0.2956 0.2571 0.064 Uiso 1 1 calc R
H32B H 0.8291 0.2668 0.1838 0.064 Uiso 1 1 calc R
H32C H 0.7815 0.1676 0.2561 0.064 Uiso 1 1 calc R
C33 C 0.8218(3) 0.1366(3) 0.0647(2) 0.0392(8) Uani 1 1 d .
H33A H 0.7879 0.1216 0.0154 0.059 Uiso 1 1 calc R
H33B H 0.8606 0.0653 0.1038 0.059 Uiso 1 1 calc R
H33C H 0.8952 0.1694 0.0306 0.059 Uiso 1 1 calc R
C34 C 0.1650(3) 0.3226(2) 0.2666(2) 0.0316(6) Uani 1 1 d .
H34A H 0.1705 0.3988 0.2365 0.038 Uiso 1 1 calc R
C35 C 0.0702(3) 0.2977(3) 0.2217(2) 0.0429(8) Uani 1 1 d .
H35A H 0.1182 0.2846 0.1517 0.064 Uiso 1 1 calc R
H35B H -0.0181 0.3626 0.2263 0.064 Uiso 1 1 calc R
H35C H 0.0499 0.2300 0.2583 0.064 Uiso 1 1 calc R
C36 C 0.0961(3) 0.3281(3) 0.3795(2) 0.0461(8) Uani 1 1 d .
H36A H -0.0002 0.3833 0.3912 0.069 Uiso 1 1 calc R
H36B H 0.1508 0.3515 0.4080 0.069 Uiso 1 1 calc R
H36C H 0.0940 0.2531 0.4111 0.069 Uiso 1 1 calc R
O1S O 0.1812(3) -0.0195(2) 0.4737(2) 0.0741(9) Uani 1 1 d .
C1S C 0.2668(5) -0.0017(3) 0.5217(3) 0.0682(13) Uani 1 1 d .
H1SA H 0.3651 -0.0276 0.4816 0.102 Uiso 1 1 calc R
H1SB H 0.2586 -0.0446 0.5875 0.102 Uiso 1 1 calc R
H1SC H 0.2355 0.0793 0.5288 0.102 Uiso 1 1 calc R
C2S C 0.0417(5) 0.0080(3) 0.5297(3) 0.0734(14) Uani 1 1 d .
H2SA H 0.0032 0.0877 0.5452 0.088 Uiso 1 1 calc R
H2SB H 0.0346 -0.0417 0.5931 0.088 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'
O O 0.0106 0.0060 '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
N1 Ga1 N2 84.95(8) . .
N1 Ga1 Ga1 119.38(6) . 2_665
N2 Ga1 Ga1 120.14(6) . 2_665
N1 Ga1 I1 109.55(6) . .
N2 Ga1 I1 109.48(6) . .
Ga1 Ga1 I1 110.781(17) 2_665 .
C1 N1 C13 117.1(2) . .
C1 N1 Ga1 108.83(15) . .
C13 N1 Ga1 133.38(16) . .
C2 N2 C25 117.2(2) . .
C2 N2 Ga1 109.40(16) . .
C25 N2 Ga1 133.05(16) . .
N1 C1 C2 118.3(2) . .
N1 C1 C5 133.0(2) . .
C2 C1 C5 108.7(2) . .
N2 C2 C1 118.2(2) . .
N2 C2 C3 133.4(2) . .
C1 C2 C3 108.4(2) . .
C12 C3 C4 118.7(2) . .
C12 C3 C2 136.0(2) . .
C4 C3 C2 105.3(2) . .
C9 C4 C3 123.9(2) . .
C9 C4 C5 123.3(2) . .
C3 C4 C5 112.8(2) . .
C6 C5 C4 118.9(2) . .
C6 C5 C1 136.3(2) . .
C4 C5 C1 104.8(2) . .
C5 C6 C7 118.8(2) . .
C8 C7 C6 122.0(3) . .
C7 C8 C9 120.3(3) . .
C4 C9 C10 116.0(2) . .
C4 C9 C8 116.6(2) . .
C10 C9 C8 127.4(2) . .
C11 C10 C9 120.5(2) . .
C10 C11 C12 123.1(2) . .
C3 C12 C11 117.8(2) . .
C14 C13 C18 122.2(2) . .
C14 C13 N1 118.7(2) . .
C18 C13 N1 119.2(2) . .
C15 C14 C13 117.6(3) . .
C15 C14 C19 119.6(2) . .
C13 C14 C19 122.8(2) . .
C16 C15 C14 121.5(3) . .
C15 C16 C17 119.9(3) . .
C18 C17 C16 121.4(3) . .
C17 C18 C13 117.4(2) . .
C17 C18 C22 122.0(2) . .
C13 C18 C22 120.6(2) . .
C14 C19 C20 112.5(2) . .
C14 C19 C21 112.5(2) . .
C20 C19 C21 109.1(2) . .
C18 C22 C23 113.5(2) . .
C18 C22 C24 111.4(2) . .
C23 C22 C24 109.4(2) . .
C26 C25 C30 122.3(2) . .
C26 C25 N2 119.2(2) . .
C30 C25 N2 118.4(2) . .
C27 C26 C25 117.9(3) . .
C27 C26 C31 120.8(2) . .
C25 C26 C31 121.3(2) . .
C28 C27 C26 120.5(3) . .
C29 C28 C27 121.1(3) . .
C28 C29 C30 120.9(3) . .
C29 C30 C25 117.2(2) . .
C29 C30 C34 120.0(2) . .
C25 C30 C34 122.8(2) . .
C26 C31 C33 113.8(2) . .
C26 C31 C32 111.1(2) . .
C33 C31 C32 109.8(2) . .
C30 C34 C35 111.8(2) . .
C30 C34 C36 111.8(2) . .
C35 C34 C36 108.7(2) . .
C2S O1S C1S 112.8(3) . .
O1S C2S C2S 108.7(4) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 N1 1.997(2) .
Ga1 N2 1.999(2) .
Ga1 Ga1 2.4655(5) 2_665
Ga1 I1 2.5910(3) .
N1 C1 1.352(3) .
N1 C13 1.435(3) .
N2 C2 1.338(3) .
N2 C25 1.448(3) .
C1 C2 1.425(3) .
C1 C5 1.475(3) .
C2 C3 1.469(3) .
C3 C12 1.381(4) .
C3 C4 1.415(4) .
C4 C9 1.404(4) .
C4 C5 1.420(3) .
C5 C6 1.376(4) .
C6 C7 1.425(4) .
C7 C8 1.383(4) .
C8 C9 1.421(4) .
C9 C10 1.419(4) .
C10 C11 1.360(4) .
C11 C12 1.428(4) .
C13 C14 1.399(3) .
C13 C18 1.418(4) .
C14 C15 1.392(4) .
C14 C19 1.521(4) .
C15 C16 1.381(4) .
C16 C17 1.389(4) .
C17 C18 1.385(4) .
C18 C22 1.521(3) .
C19 C20 1.528(4) .
C19 C21 1.548(4) .
C22 C23 1.525(4) .
C22 C24 1.527(4) .
C25 C26 1.403(3) .
C25 C30 1.408(4) .
C26 C27 1.392(4) .
C26 C31 1.525(4) .
C27 C28 1.385(4) .
C28 C29 1.373(4) .
C29 C30 1.401(4) .
C30 C34 1.522(4) .
C31 C33 1.531(4) .
C31 C32 1.545(4) .
C34 C35 1.534(4) .
C34 C36 1.544(4) .
O1S C2S 1.387(6) .
O1S C1S 1.428(6) .
C2S C2S 1.519(10) 2_556
