#------------------------------------------------------------------------------
#$Date: 2018-09-08 20:47:49 +0300 (Sat, 08 Sep 2018) $
#$Revision: 210575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/36/7113690.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_7113690
loop_
_publ_author_name
'Hair, Gregory S.'
'Cowley, Alan H.'
'Gorden, John D.'
'Jones, Jamie N.'
'Jones, Richard A.'
'Macdonald, Charles L. B.'
_publ_section_title
;
 Novel supramolecular architectures in group 13 perfluoroaryl complexes.
 Synthesis and structures of [AlMe(C6F5)(μ-Me)]2 and GaMe(C6F5)2
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              424
_journal_page_last               425
_journal_paper_doi               10.1039/b210024j
_journal_year                    2003
_chemical_formula_moiety         'C8 H6 Al F5'
_chemical_formula_sum            'C8 H6 Al F5'
_chemical_formula_weight         224.11
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                84.47(3)
_cell_angle_beta                 88.73(3)
_cell_angle_gamma                64.68(3)
_cell_formula_units_Z            4
_cell_length_a                   7.1912(14)
_cell_length_b                   7.4838(15)
_cell_length_c                   18.436(4)
_cell_measurement_reflns_used    n/a
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      n/a
_cell_measurement_theta_min      n/a
_cell_volume                     892.5(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL-Plus, XP, Siemens, 1994'
_computing_publication_material  'SHELXTL-Plus, XCIF, Siemens, 1994'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Nonius KAPPA-CCD'
_diffrn_measurement_method       'ω 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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10520
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  n/a
_exptl_absorpt_correction_T_min  n/a
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.524
_refine_ls_goodness_of_fit_obs   1.650
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.527
_refine_ls_restrained_S_obs      1.650
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_obs          0.0519
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0394P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1257
_refine_ls_wR_factor_obs         0.1174
_reflns_number_observed          2598
_reflns_number_total             3385
_reflns_observed_criterion       >2sigma(I)
_cod_duplicate_entry             7103946
_cod_data_source_file            b210024j.txt
_cod_data_source_block           p1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        892.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113690
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
Al1 Al 0.42944(12) 0.93395(11) 0.44981(4) 0.0368(2) Uani 1 d
Al2 Al 0.07985(13) 1.35234(11) 0.04961(4) 0.0385(2) Uani 1 d
F36 F 0.4791(3) 1.3120(2) 0.36688(8) 0.0467(4) Uani 1 d
F35 F 0.5441(2) 1.3906(2) 0.22528(8) 0.0461(4) Uani 1 d
F32 F 0.5051(3) 0.6962(2) 0.31512(8) 0.0468(4) Uani 1 d
F34 F 0.5839(3) 1.1279(2) 0.12847(8) 0.0479(4) Uani 1 d
F66 F -0.0168(3) 1.1433(2) 0.18588(8) 0.0485(4) Uani 1 d
F33 F 0.5626(3) 0.7799(2) 0.17356(8) 0.0509(5) Uani 1 d
F64 F -0.0276(3) 1.5375(2) 0.36998(8) 0.0540(5) Uani 1 d
F62 F 0.1124(3) 1.7080(2) 0.13064(8) 0.0581(5) Uani 1 d
F65 F -0.0625(3) 1.2163(2) 0.32727(8) 0.0546(5) Uani 1 d
F63 F 0.0613(3) 1.7818(2) 0.27154(9) 0.0606(5) Uani 1 d
C35 C 0.5327(4) 1.2201(4) 0.24838(14) 0.0367(6) Uani 1 d
C36 C 0.5008(4) 1.1742(4) 0.32017(14) 0.0379(6) Uani 1 d
C21 C 0.2761(5) 1.1953(4) 0.5009(2) 0.0395(7) Uani 1 d
C32 C 0.5101(4) 0.8721(4) 0.29472(14) 0.0378(6) Uani 1 d
C34 C 0.5542(4) 1.0863(4) 0.19894(13) 0.0385(6) Uani 1 d
C31 C 0.4861(4) 1.0013(4) 0.34697(13) 0.0352(6) Uani 1 d
C65 C -0.0190(4) 1.3369(4) 0.27790(14) 0.0404(7) Uani 1 d
C51 C -0.2299(5) 1.5005(5) 0.0123(2) 0.0440(7) Uani 1 d
C64 C -0.0004(4) 1.4992(4) 0.29947(14) 0.0426(7) Uani 1 d
C61 C 0.0525(4) 1.4207(4) 0.15240(14) 0.0366(6) Uani 1 d
C66 C 0.0074(4) 1.3024(4) 0.20554(14) 0.0388(6) Uani 1 d
C62 C 0.0693(4) 1.5805(4) 0.17819(15) 0.0416(7) Uani 1 d
C33 C 0.5411(4) 0.9104(4) 0.22209(14) 0.0387(6) Uani 1 d
C63 C 0.0443(4) 1.6228(4) 0.2498(2) 0.0436(7) Uani 1 d
C41 C 0.2078(6) 1.0785(4) 0.0294(2) 0.0471(7) Uani 1 d
C11 C 0.2722(6) 0.7798(5) 0.4669(2) 0.0510(8) Uani 1 d
H53 H -0.3108(51) 1.5383(44) -0.0257(18) 0.062(10) Uiso 1 d
H23 H 0.2909(45) 1.3049(45) 0.5049(16) 0.053(9) Uiso 1 d
H13 H 0.3549(55) 0.6535(51) 0.4503(18) 0.076(11) Uiso 1 d
H22 H 0.1957(44) 1.2373(39) 0.4531(17) 0.057(9) Uiso 1 d
H12 H 0.1441(61) 0.8417(53) 0.4380(20) 0.088(12) Uiso 1 d
H43 H 0.3508(54) 1.0156(45) 0.0451(16) 0.064(10) Uiso 1 d
H52 H -0.2225(42) 1.3725(43) 0.0234(15) 0.047(8) Uiso 1 d
H21 H 0.1808(48) 1.1817(43) 0.5337(16) 0.058(9) Uiso 1 d
H51 H -0.3149(54) 1.5804(48) 0.0486(19) 0.076(11) Uiso 1 d
H42 H 0.1401(60) 1.0026(56) 0.0526(20) 0.094(13) Uiso 1 d
H11 H 0.2347(51) 0.7692(47) 0.5189(20) 0.078(11) Uiso 1 d
H41 H 0.2061(52) 1.0625(47) -0.0227(20) 0.075(11) Uiso 1 d
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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
C11 Al1 C31 118.00(13) . .
C11 Al1 C21 107.09(15) . .
C31 Al1 C21 109.62(12) . .
C11 Al1 C21 114.86(15) . 2_676
C31 Al1 C21 102.70(12) . 2_676
C21 Al1 C21 103.64(11) . 2_676
C11 Al1 Al1 125.29(12) . 2_676
C31 Al1 Al1 116.70(9) . 2_676
C21 Al1 Al1 51.89(9) . 2_676
C21 Al1 Al1 51.75(9) 2_676 2_676
C41 Al2 C61 119.91(13) . .
C41 Al2 C51 107.24(15) . 2_585
C61 Al2 C51 110.63(13) . 2_585
C41 Al2 C51 112.8(2) . .
C61 Al2 C51 100.95(13) . .
C51 Al2 C51 104.22(11) 2_585 .
C41 Al2 Al2 123.87(11) . 2_585
C61 Al2 Al2 116.16(9) . 2_585
C51 Al2 Al2 52.41(9) 2_585 2_585
C51 Al2 Al2 51.80(9) . 2_585
F35 C35 C36 122.0(2) . .
F35 C35 C34 119.2(2) . .
C36 C35 C34 118.8(2) . .
F36 C36 C35 116.6(2) . .
F36 C36 C31 119.0(2) . .
C35 C36 C31 124.5(2) . .
Al1 C21 Al1 76.36(11) . 2_676
F32 C32 C33 116.8(2) . .
F32 C32 C31 119.2(2) . .
C33 C32 C31 124.1(2) . .
F34 C34 C35 120.1(2) . .
F34 C34 C33 120.2(2) . .
C35 C34 C33 119.7(2) . .
C36 C31 C32 114.1(2) . .
C36 C31 Al1 125.7(2) . .
C32 C31 Al1 120.3(2) . .
F65 C65 C66 121.7(2) . .
F65 C65 C64 119.8(2) . .
C66 C65 C64 118.5(2) . .
Al2 C51 Al2 75.78(11) 2_585 .
F64 C64 C63 119.9(3) . .
F64 C64 C65 119.7(3) . .
C63 C64 C65 120.4(3) . .
C62 C61 C66 113.9(2) . .
C62 C61 Al2 127.1(2) . .
C66 C61 Al2 119.1(2) . .
F66 C66 C65 116.9(2) . .
F66 C66 C61 118.8(2) . .
C65 C66 C61 124.3(2) . .
F62 C62 C63 116.4(2) . .
F62 C62 C61 119.1(2) . .
C63 C62 C61 124.5(3) . .
F33 C33 C32 121.6(2) . .
F33 C33 C34 119.5(2) . .
C32 C33 C34 118.9(2) . .
F63 C63 C64 119.9(3) . .
F63 C63 C62 121.7(3) . .
C64 C63 C62 118.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 C11 1.933(3) .
Al1 C31 1.993(3) .
Al1 C21 2.096(3) .
Al1 C21 2.100(3) 2_676
Al1 Al1 2.593(2) 2_676
Al2 C41 1.924(3) .
Al2 C61 1.994(3) .
Al2 C51 2.097(3) 2_585
Al2 C51 2.115(3) .
Al2 Al2 2.587(2) 2_585
F36 C36 1.362(3) .
F35 C35 1.342(3) .
F32 C32 1.349(3) .
F34 C34 1.341(3) .
F66 C66 1.357(3) .
F33 C33 1.346(3) .
F64 C64 1.350(3) .
F62 C62 1.362(3) .
F65 C65 1.346(3) .
F63 C63 1.345(3) .
C35 C36 1.374(3) .
C35 C34 1.376(4) .
C36 C31 1.386(4) .
C21 Al1 2.100(3) 2_676
C32 C33 1.375(4) .
C32 C31 1.386(3) .
C34 C33 1.386(3) .
C65 C66 1.377(4) .
C65 C64 1.373(4) .
C51 Al2 2.097(3) 2_585
C64 C63 1.369(4) .
C61 C62 1.381(4) .
C61 C66 1.383(4) .
C62 C63 1.378(4) .
