#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:17:11 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185494 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/95/7039526.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_7039526
loop_
_publ_author_name
'Ganesamoorthy, C.'
'Matthias, M.'
'Bläser, D'
'Wölper, C'
'Schulz, S.'
_publ_section_title
;
 Lewis acid-base adducts of group 13 elements: synthesis, structure and
 reactivity toward benzaldehyde.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11437
_journal_page_last               11444
_journal_paper_doi               10.1039/c6dt01688j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C38 H14 F20 Ga2 O2'
_chemical_formula_weight         1021.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                104.138(4)
_cell_angle_beta                 106.229(4)
_cell_angle_gamma                93.986(4)
_cell_formula_units_Z            1
_cell_length_a                   7.4230(5)
_cell_length_b                   11.1300(8)
_cell_length_c                   11.2132(8)
_cell_measurement_reflns_used    7785
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      4.33
_cell_volume                     853.06(11)
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_collection       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4685
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.654
_diffrn_reflns_theta_min         1.968
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 TWINABS - Bruker AXS scaling for twinned crystals - Version 2008/4
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_description       tablet
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0518P)²+0.5554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4060
_reflns_number_total             4685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01688j2.cif
_cod_data_source_block           mm_003_tw5
_cod_depositor_comments
'Adding full bibliography for 7039525--7039528.cif.'
_cod_database_code               7039526
_shelx_shelxl_version_number     2014/7
_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   0.863
_shelx_estimated_absorpt_t_max   0.914
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ga1 Ga 0.12794(5) 0.47539(3) 0.61609(3) 0.01064(9) Uani 1 1 d . .
F1 F 0.2826(3) 0.51134(18) 0.90949(18) 0.0200(4) Uani 1 1 d . .
F2 F 0.4965(3) 0.7064(2) 1.10282(19) 0.0285(5) Uani 1 1 d . .
F3 F 0.6417(3) 0.91120(19) 1.0500(2) 0.0272(5) Uani 1 1 d . .
F4 F 0.5713(3) 0.92043(18) 0.8016(2) 0.0232(4) Uani 1 1 d . .
F5 F 0.3533(3) 0.72648(18) 0.60645(19) 0.0198(4) Uani 1 1 d . .
F6 F -0.1720(3) 0.28482(19) 0.6701(2) 0.0204(4) Uani 1 1 d . .
F7 F -0.1521(3) 0.04609(19) 0.6833(2) 0.0216(4) Uani 1 1 d . .
F8 F 0.1555(3) -0.06117(18) 0.65792(19) 0.0209(4) Uani 1 1 d . .
F9 F 0.4437(3) 0.06762(19) 0.6123(2) 0.0263(5) Uani 1 1 d . .
F10 F 0.4229(3) 0.30423(19) 0.5954(2) 0.0241(4) Uani 1 1 d . .
O1 O 0.1182(3) 0.4787(2) 0.4447(2) 0.0122(4) Uani 1 1 d . .
C1 C 0.3083(4) 0.6121(3) 0.7509(3) 0.0123(6) Uani 1 1 d . .
C2 C 0.3537(5) 0.6113(3) 0.8794(3) 0.0154(6) Uani 1 1 d . .
C3 C 0.4625(5) 0.7096(3) 0.9799(3) 0.0191(7) Uani 1 1 d . .
C4 C 0.5349(5) 0.8143(3) 0.9532(3) 0.0189(7) Uani 1 1 d . .
C5 C 0.4981(5) 0.8195(3) 0.8268(3) 0.0165(6) Uani 1 1 d . .
C6 C 0.3861(4) 0.7184(3) 0.7288(3) 0.0133(6) Uani 1 1 d . .
C7 C 0.1235(4) 0.3017(3) 0.6290(3) 0.0129(6) Uani 1 1 d . .
C8 C -0.0182(4) 0.2329(3) 0.6529(3) 0.0133(6) Uani 1 1 d . .
C9 C -0.0111(5) 0.1114(3) 0.6622(3) 0.0150(6) Uani 1 1 d . .
C10 C 0.1464(5) 0.0558(3) 0.6488(3) 0.0142(6) Uani 1 1 d . .
C11 C 0.2925(5) 0.1205(3) 0.6245(3) 0.0169(6) Uani 1 1 d . .
C12 C 0.2771(4) 0.2413(3) 0.6164(3) 0.0162(6) Uani 1 1 d . .
C13 C 0.2547(4) 0.4501(3) 0.3749(3) 0.0139(6) Uani 1 1 d . .
H13A H 0.3549 0.4106 0.4236 0.017 Uiso 1 1 calc R U
H13B H 0.3155 0.5286 0.3670 0.017 Uiso 1 1 calc R U
C14 C 0.1598(4) 0.3635(3) 0.2433(3) 0.0130(6) Uani 1 1 d . .
C15 C 0.0823(5) 0.2409(3) 0.2309(3) 0.0167(6) Uani 1 1 d . .
H15 H 0.0966 0.2126 0.3059 0.020 Uiso 1 1 calc R U
C16 C -0.0145(5) 0.1611(3) 0.1110(3) 0.0218(7) Uani 1 1 d . .
H16 H -0.0666 0.0782 0.1035 0.026 Uiso 1 1 calc R U
C17 C -0.0357(5) 0.2025(4) 0.0012(3) 0.0233(8) Uani 1 1 d . .
H17 H -0.1048 0.1484 -0.0814 0.028 Uiso 1 1 calc R U
C18 C 0.0435(5) 0.3221(3) 0.0118(3) 0.0219(7) Uani 1 1 d . .
H18 H 0.0315 0.3492 -0.0637 0.026 Uiso 1 1 calc R U
C19 C 0.1406(5) 0.4032(3) 0.1326(3) 0.0160(6) Uani 1 1 d . .
H19 H 0.1939 0.4857 0.1395 0.019 Uiso 1 1 calc 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O1 Ga1 O1 78.69(10) . 2_566
O1 Ga1 C1 113.40(12) . .
O1 Ga1 C1 112.86(11) 2_566 .
O1 Ga1 C7 109.85(11) . .
O1 Ga1 C7 114.09(11) 2_566 .
C1 Ga1 C7 120.48(13) . .
O1 Ga1 Ga1 39.37(6) . 2_566
O1 Ga1 Ga1 39.32(6) 2_566 2_566
C1 Ga1 Ga1 120.53(9) . 2_566
C7 Ga1 Ga1 118.92(9) . 2_566
C13 O1 Ga1 130.42(18) . .
C13 O1 Ga1 128.23(18) . 2_566
Ga1 O1 Ga1 101.31(10) . 2_566
C6 C1 C2 115.4(3) . .
C6 C1 Ga1 124.2(2) . .
C2 C1 Ga1 120.1(2) . .
F1 C2 C3 117.4(3) . .
F1 C2 C1 119.2(3) . .
C3 C2 C1 123.4(3) . .
F2 C3 C2 121.1(3) . .
F2 C3 C4 119.8(3) . .
C2 C3 C4 119.1(3) . .
F3 C4 C3 120.0(3) . .
F3 C4 C5 119.7(3) . .
C3 C4 C5 120.2(3) . .
F4 C5 C4 119.9(3) . .
F4 C5 C6 121.7(3) . .
C4 C5 C6 118.5(3) . .
F5 C6 C5 116.9(3) . .
F5 C6 C1 119.7(3) . .
C5 C6 C1 123.4(3) . .
C8 C7 C12 115.3(3) . .
C8 C7 Ga1 126.2(2) . .
C12 C7 Ga1 118.5(2) . .
F6 C8 C7 119.9(3) . .
F6 C8 C9 117.0(3) . .
C7 C8 C9 123.1(3) . .
F7 C9 C8 121.9(3) . .
F7 C9 C10 119.2(3) . .
C8 C9 C10 119.0(3) . .
F8 C10 C11 120.1(3) . .
F8 C10 C9 119.6(3) . .
C11 C10 C9 120.3(3) . .
F9 C11 C12 121.6(3) . .
F9 C11 C10 120.4(3) . .
C12 C11 C10 118.0(3) . .
F10 C12 C11 117.3(3) . .
F10 C12 C7 118.4(3) . .
C11 C12 C7 124.3(3) . .
O1 C13 C14 110.7(2) . .
C19 C14 C15 119.1(3) . .
C19 C14 C13 121.4(3) . .
C15 C14 C13 119.5(3) . .
C16 C15 C14 120.7(3) . .
C15 C16 C17 119.7(3) . .
C18 C17 C16 120.2(3) . .
C17 C18 C19 120.3(3) . .
C14 C19 C18 120.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O1 1.913(2) .
Ga1 O1 1.915(2) 2_566
Ga1 C1 1.963(3) .
Ga1 C7 1.972(3) .
Ga1 Ga1 2.9603(7) 2_566
F1 C2 1.354(4) .
F2 C3 1.340(4) .
F3 C4 1.341(4) .
F4 C5 1.339(4) .
F5 C6 1.351(3) .
F6 C8 1.354(4) .
F7 C9 1.341(4) .
F8 C10 1.335(4) .
F9 C11 1.328(3) .
F10 C12 1.355(4) .
O1 C13 1.451(4) .
O1 Ga1 1.915(2) 2_566
C1 C6 1.386(4) .
C1 C2 1.387(4) .
C2 C3 1.373(5) .
C3 C4 1.381(5) .
C4 C5 1.384(5) .
C5 C6 1.386(4) .
C7 C8 1.382(4) .
C7 C12 1.387(4) .
C8 C9 1.385(5) .
C9 C10 1.387(4) .
C10 C11 1.386(5) .
C11 C12 1.380(4) .
C13 C14 1.494(4) .
C14 C19 1.391(4) .
C14 C15 1.402(5) .
C15 C16 1.379(5) .
C16 C17 1.391(5) .
C17 C18 1.380(5) .
C18 C19 1.391(5) .
