#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:34:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180045 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/39/7033918.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_7033918
loop_
_publ_author_name
'Ganesamoorthy, Chelladurai'
'Bendt, Georg'
'Bläser, Dieter'
'Wölper, Christoph'
'Schulz, Stephan'
_publ_section_title
;
 Te-Te and Te-C bond cleavage reactions using a monovalent gallanediyl.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5153
_journal_page_last               5159
_journal_paper_doi               10.1039/c5dt00172b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C58 H82 Ga2 N4 Te2'
_chemical_formula_sum            'C58 H82 Ga2 N4 Te2'
_chemical_formula_weight         1229.91
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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-2013
_audit_update_record
;
2014-12-18 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.759(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0688(10)
_cell_length_b                   13.8376(10)
_cell_length_c                   15.2807(11)
_cell_measurement_reflns_used    24228
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      2.76
_cell_volume                     2848.5(4)
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_collection       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_molecular_graphics    'BRUKER AXS Inc. 2008 Vers. 2008/4'
_computing_publication_material  'BRUKER AXS Inc. 2013 Vers. 2013/4'
_computing_structure_refinement  'BRUKER AXS Inc. 2013 Vers. 2013/4'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      130(1)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43835
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.618
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'sealed X-RAY tube'
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         3.763
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         10256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0679P)²+6.9476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8525
_reflns_number_total             10256
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00172b2.cif
_cod_data_source_block           cg_004m
_cod_depositor_comments
'Adding full bibliography for 7033918--7033921.cif.'
_cod_database_code               7033918
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.606
_shelx_estimated_absorpt_t_max   0.716
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Te1 Te 0.42182(2) 0.61187(2) 0.44065(2) 0.01692(6) Uani 1 1 d . .
Ga1 Ga 0.44272(2) 0.43006(2) 0.41045(2) 0.01304(7) Uani 1 1 d . .
N1 N 0.47552(18) 0.40066(18) 0.29554(17) 0.0177(4) Uani 1 1 d . .
N2 N 0.31806(17) 0.35440(17) 0.37806(16) 0.0157(4) Uani 1 1 d . .
C1 C 0.4050(2) 0.3754(2) 0.21947(19) 0.0206(5) Uani 1 1 d . .
C2 C 0.3074(2) 0.3534(2) 0.2174(2) 0.0228(5) Uani 1 1 d . .
H2 H 0.2610 0.3500 0.1584 0.027 Uiso 1 1 d R U
C3 C 0.2693(2) 0.3357(2) 0.2908(2) 0.0196(5) Uani 1 1 d . .
C4 C 0.4282(3) 0.3644(3) 0.1291(2) 0.0321(7) Uani 1 1 d . .
H4A H 0.4014 0.4199 0.0898 0.048 Uiso 1 1 d R U
H4B H 0.3979 0.3048 0.0990 0.048 Uiso 1 1 d R U
H4C H 0.5003 0.3615 0.1400 0.048 Uiso 1 1 d R U
C5 C 0.1673(2) 0.2904(3) 0.2653(2) 0.0311(7) Uani 1 1 d . .
H5A H 0.1564 0.2591 0.3191 0.047 Uiso 1 1 d R U
H5B H 0.1623 0.2421 0.2172 0.047 Uiso 1 1 d R U
H5C H 0.1170 0.3405 0.2429 0.047 Uiso 1 1 d R U
C6 C 0.5759(2) 0.4087(2) 0.2901(2) 0.0204(5) Uani 1 1 d . .
C7 C 0.6071(2) 0.4923(3) 0.2542(2) 0.0237(6) Uani 1 1 d . .
C8 C 0.7036(3) 0.4933(3) 0.2450(2) 0.0324(7) Uani 1 1 d . .
H8 H 0.7262 0.5490 0.2206 0.039 Uiso 1 1 d R U
C9 C 0.7662(3) 0.4149(4) 0.2705(3) 0.0363(8) Uani 1 1 d . .
H9 H 0.8307 0.4166 0.2626 0.044 Uiso 1 1 d R U
C10 C 0.7348(3) 0.3338(3) 0.3077(2) 0.0326(8) Uani 1 1 d . .
H10 H 0.7788 0.2807 0.3261 0.039 Uiso 1 1 d R U
C11 C 0.6398(2) 0.3285(2) 0.3189(2) 0.0249(6) Uani 1 1 d . .
C12 C 0.5424(3) 0.5814(3) 0.2250(2) 0.0281(6) Uani 1 1 d . .
H12 H 0.4765 0.5682 0.2351 0.034 Uiso 1 1 d R U
C13 C 0.5890(3) 0.6683(3) 0.2839(3) 0.0335(7) Uani 1 1 d . .
H13A H 0.5987 0.6530 0.3485 0.050 Uiso 1 1 d R U
H13B H 0.5448 0.7243 0.2668 0.050 Uiso 1 1 d R U
H13C H 0.6532 0.6833 0.2741 0.050 Uiso 1 1 d R U
C14 C 0.5250(4) 0.6068(4) 0.1234(3) 0.0433(10) Uani 1 1 d . .
H14A H 0.5891 0.6177 0.1116 0.065 Uiso 1 1 d R U
H14B H 0.4847 0.6656 0.1087 0.065 Uiso 1 1 d R U
H14C H 0.4903 0.5534 0.0852 0.065 Uiso 1 1 d R U
C15 C 0.6063(3) 0.2379(2) 0.3573(2) 0.0284(6) Uani 1 1 d . .
H15 H 0.5531 0.2575 0.3852 0.034 Uiso 1 1 d R U
C16 C 0.6887(3) 0.1899(3) 0.4326(3) 0.0376(8) Uani 1 1 d . .
H16A H 0.7397 0.1647 0.4065 0.056 Uiso 1 1 d R U
H16B H 0.6607 0.1366 0.4596 0.056 Uiso 1 1 d R U
H16C H 0.7185 0.2375 0.4801 0.056 Uiso 1 1 d R U
C17 C 0.5603(3) 0.1643(3) 0.2817(3) 0.0434(10) Uani 1 1 d . .
H17A H 0.6100 0.1448 0.2516 0.065 Uiso 1 1 d R U
H17B H 0.5035 0.1938 0.2367 0.065 Uiso 1 1 d R U
H17C H 0.5380 0.1074 0.3086 0.065 Uiso 1 1 d R U
C18 C 0.2740(2) 0.3187(2) 0.44668(19) 0.0186(5) Uani 1 1 d . .
C19 C 0.3031(2) 0.2268(2) 0.4849(2) 0.0256(6) Uani 1 1 d . .
C20 C 0.2555(3) 0.1900(3) 0.5465(3) 0.0343(8) Uani 1 1 d . .
H20 H 0.2736 0.1279 0.5725 0.041 Uiso 1 1 d R U
C21 C 0.1834(3) 0.2414(3) 0.5703(3) 0.0373(9) Uani 1 1 d . .
H21 H 0.1525 0.2150 0.6127 0.045 Uiso 1 1 d R U
C22 C 0.1555(3) 0.3318(3) 0.5325(2) 0.0321(7) Uani 1 1 d . .
H22 H 0.1060 0.3672 0.5500 0.039 Uiso 1 1 d R U
C23 C 0.1991(2) 0.3722(2) 0.4689(2) 0.0216(5) Uani 1 1 d . .
C24 C 0.1599(2) 0.4676(2) 0.4248(2) 0.0242(6) Uani 1 1 d . .
H24 H 0.1962 0.4841 0.3793 0.029 Uiso 1 1 d R U
C25 C 0.0480(3) 0.4617(3) 0.3742(3) 0.0369(8) Uani 1 1 d . .
H25A H 0.0109 0.4501 0.4185 0.055 Uiso 1 1 d R U
H25B H 0.0360 0.4086 0.3300 0.055 Uiso 1 1 d R U
H25C H 0.0261 0.5226 0.3421 0.055 Uiso 1 1 d R U
C26 C 0.1773(3) 0.5485(3) 0.4955(3) 0.0375(8) Uani 1 1 d . .
H26A H 0.1391 0.5353 0.5386 0.056 Uiso 1 1 d R U
H26B H 0.1559 0.6101 0.4646 0.056 Uiso 1 1 d R U
H26C H 0.2481 0.5518 0.5287 0.056 Uiso 1 1 d R U
C27 C 0.3810(3) 0.1663(2) 0.4583(3) 0.0333(7) Uani 1 1 d . .
H27A H 0.4176 0.2097 0.4269 0.040 Uiso 1 1 d R U
C28 C 0.4562(4) 0.1220(3) 0.5406(4) 0.0465(11) Uani 1 1 d . .
H28A H 0.4835 0.1725 0.5858 0.070 Uiso 1 1 d R U
H28B H 0.5100 0.0922 0.5212 0.070 Uiso 1 1 d R U
H28C H 0.4236 0.0727 0.5679 0.070 Uiso 1 1 d R U
C29 C 0.3303(5) 0.0871(4) 0.3904(4) 0.0601(15) Uani 1 1 d . .
H29A H 0.2891 0.0469 0.4177 0.090 Uiso 1 1 d R U
H29B H 0.3810 0.0468 0.3758 0.090 Uiso 1 1 d R U
H29C H 0.2886 0.1170 0.3343 0.090 Uiso 1 1 d R U
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'
Te Te -0.5308 1.6751 '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
Ga1 Te1 Ga1 81.117(11) 3_666 .
Ga1 Te1 Te1 40.673(7) 3_666 3_666
Ga1 Te1 Te1 40.444(8) . 3_666
N2 Ga1 N1 94.92(10) . .
N2 Ga1 Te1 118.56(7) . 3_666
N1 Ga1 Te1 115.72(7) . 3_666
N2 Ga1 Te1 114.87(7) . .
N1 Ga1 Te1 115.13(7) . .
Te1 Ga1 Te1 98.883(11) 3_666 .
C1 N1 C6 117.5(2) . .
C1 N1 Ga1 121.3(2) . .
C6 N1 Ga1 121.15(18) . .
C3 N2 C18 116.8(2) . .
C3 N2 Ga1 121.0(2) . .
C18 N2 Ga1 122.16(18) . .
N1 C1 C2 123.6(3) . .
N1 C1 C4 121.1(3) . .
C2 C1 C4 115.2(3) . .
C3 C2 C1 128.4(3) . .
N2 C3 C2 124.1(3) . .
N2 C3 C5 120.9(3) . .
C2 C3 C5 114.9(3) . .
C7 C6 C11 121.7(3) . .
C7 C6 N1 120.5(3) . .
C11 C6 N1 117.7(3) . .
C6 C7 C8 117.9(3) . .
C6 C7 C12 123.7(3) . .
C8 C7 C12 118.5(3) . .
C9 C8 C7 121.3(4) . .
C8 C9 C10 120.0(3) . .
C9 C10 C11 121.4(3) . .
C10 C11 C6 117.7(3) . .
C10 C11 C15 120.4(3) . .
C6 C11 C15 121.9(3) . .
C7 C12 C13 110.2(3) . .
C7 C12 C14 112.9(3) . .
C13 C12 C14 109.2(3) . .
C11 C15 C16 113.4(3) . .
C11 C15 C17 111.5(3) . .
C16 C15 C17 109.9(3) . .
C23 C18 C19 121.5(3) . .
C23 C18 N2 120.0(3) . .
C19 C18 N2 118.3(3) . .
C20 C19 C18 118.0(3) . .
C20 C19 C27 120.0(3) . .
C18 C19 C27 122.0(3) . .
C21 C20 C19 121.6(3) . .
C20 C21 C22 120.0(3) . .
C21 C22 C23 121.2(4) . .
C22 C23 C18 117.7(3) . .
C22 C23 C24 118.6(3) . .
C18 C23 C24 123.7(3) . .
C23 C24 C26 111.2(3) . .
C23 C24 C25 111.4(3) . .
C26 C24 C25 109.0(3) . .
C28 C27 C19 112.5(4) . .
C28 C27 C29 110.4(3) . .
C19 C27 C29 110.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Ga1 2.5777(4) 3_666
Te1 Ga1 2.5898(4) .
Te1 Te1 3.9260(4) 3_666
Ga1 N2 1.979(2) .
Ga1 N1 1.982(2) .
Ga1 Te1 2.5777(4) 3_666
N1 C1 1.339(4) .
N1 C6 1.443(4) .
N2 C3 1.337(4) .
N2 C18 1.450(4) .
C1 C2 1.397(4) .
C1 C4 1.516(4) .
C2 C3 1.397(4) .
C3 C5 1.511(4) .
C6 C7 1.403(5) .
C6 C11 1.416(4) .
C7 C8 1.404(4) .
C7 C12 1.521(5) .
C8 C9 1.380(6) .
C9 C10 1.387(6) .
C10 C11 1.398(5) .
C11 C15 1.516(5) .
C12 C13 1.532(5) .
C12 C14 1.542(5) .
C15 C16 1.530(5) .
C15 C17 1.537(5) .
C18 C23 1.407(4) .
C18 C19 1.409(4) .
C19 C20 1.400(5) .
C19 C27 1.525(5) .
C20 C21 1.371(6) .
C21 C22 1.387(6) .
C22 C23 1.407(5) .
C23 C24 1.513(5) .
C24 C26 1.525(5) .
C24 C25 1.543(5) .
C27 C28 1.520(6) .
C27 C29 1.536(6) .
