#------------------------------------------------------------------------------
#$Date: 2018-09-08 20:47:49 +0300 (Sat, 08 Sep 2018) $
#$Revision: 210575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/39/7103947.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_7103947
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_sum            'C13 H3 F10 Ga'
_chemical_formula_weight         418.87
_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
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 114.748(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.979(5)
_cell_length_b                   6.507(5)
_cell_length_c                   15.782(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.28
_cell_volume                     1303.7(12)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'SHELXTL-Plus, XP, Siemens, 1994'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Nonius KAPPA-CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18949
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  n/a
_exptl_absorpt_correction_T_min  n/a
_exptl_absorpt_correction_type   n/a
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_obs          0.0226
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²+1.0111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0610
_refine_ls_wR_factor_obs         0.0595
_reflns_number_observed          2137
_reflns_number_total             2297
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b210024j.txt
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.0111P] 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^)+(0.0280P)^2^+1.0111P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7103947
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.3531(2) 0.4499(4) 0.0779(2) 0.0319(5) Uani 1 d . .
C11 C 0.4153(2) 0.2866(3) 0.29954(14) 0.0214(4) Uani 1 d . .
C12 C 0.4943(2) 0.2325(3) 0.3850(2) 0.0226(4) Uani 1 d . .
C13 C 0.4836(2) 0.2513(3) 0.46771(15) 0.0236(5) Uani 1 d . .
C14 C 0.3916(2) 0.3275(3) 0.46682(14) 0.0241(4) Uani 1 d . .
C15 C 0.3114(2) 0.3872(3) 0.38324(15) 0.0242(4) Uani 1 d . .
C16 C 0.3248(2) 0.3641(3) 0.30225(14) 0.0224(4) Uani 1 d . .
C21 C 0.5203(2) 0.0417(3) 0.17187(13) 0.0217(4) Uani 1 d . .
C22 C 0.5809(2) 0.0678(3) 0.12229(14) 0.0246(4) Uani 1 d . .
C23 C 0.6491(2) -0.0787(3) 0.11635(14) 0.0262(5) Uani 1 d . .
C24 C 0.6568(2) -0.2647(3) 0.1608(2) 0.0256(5) Uani 1 d . .
C25 C 0.5957(2) -0.2996(3) 0.20910(14) 0.0234(4) Uani 1 d . .
C26 C 0.5301(2) -0.1480(3) 0.21442(13) 0.0211(4) Uani 1 d . .
F12 F 0.58636(9) 0.1584(2) 0.38978(9) 0.0314(3) Uani 1 d . .
F13 F 0.56271(10) 0.1970(2) 0.54936(9) 0.0315(3) Uani 1 d . .
F14 F 0.37986(11) 0.3472(2) 0.54647(9) 0.0346(3) Uani 1 d . .
F15 F 0.22219(10) 0.4669(2) 0.38319(9) 0.0328(3) Uani 1 d . .
F16 F 0.24274(10) 0.4169(2) 0.22154(8) 0.0329(3) Uani 1 d . .
F22 F 0.57479(12) 0.2478(2) 0.07675(10) 0.0344(3) Uani 1 d . .
F23 F 0.70675(10) -0.0437(2) 0.06816(9) 0.0375(3) Uani 1 d . .
F24 F 0.72308(10) -0.4098(2) 0.15760(9) 0.0351(3) Uani 1 d . .
F26 F 0.47247(10) -0.1907(2) 0.26274(8) 0.0279(3) Uani 1 d . .
F25 F 0.59993(10) -0.4861(2) 0.24937(8) 0.0302(3) Uani 1 d . .
Ga1 Ga 0.42774(2) 0.26384(3) 0.17976(2) 0.02260(10) Uani 1 d . .
H2 H 0.3939(27) 0.4812(54) 0.0431(23) 0.067(10) Uiso 1 d . .
H1 H 0.2897(29) 0.3977(57) 0.0427(24) 0.071(11) Uiso 1 d . .
H3 H 0.3410(25) 0.5781(57) 0.0993(23) 0.063(9) 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'
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
_geom_angle_publ_flag
C16 C11 C12 115.5(2) . . ?
C16 C11 Ga1 120.4(2) . . ?
C12 C11 Ga1 124.0(2) . . ?
F12 C12 C13 117.3(2) . . ?
F12 C12 C11 120.0(2) . . ?
C13 C12 C11 122.7(2) . . ?
F13 C13 C14 119.6(2) . . ?
F13 C13 C12 120.7(2) . . ?
C14 C13 C12 119.6(2) . . ?
F14 C14 C13 120.5(2) . . ?
F14 C14 C15 120.0(2) . . ?
C13 C14 C15 119.6(2) . . ?
F15 C15 C16 121.8(2) . . ?
F15 C15 C14 119.2(2) . . ?
C16 C15 C14 119.0(2) . . ?
F16 C16 C15 117.1(2) . . ?
F16 C16 C11 119.4(2) . . ?
C15 C16 C11 123.5(2) . . ?
C22 C21 C26 115.1(2) . . ?
C22 C21 Ga1 121.2(2) . . ?
C26 C21 Ga1 123.76(15) . . ?
F22 C22 C23 116.9(2) . . ?
F22 C22 C21 119.2(2) . . ?
C23 C22 C21 123.9(2) . . ?
F23 C23 C22 121.2(2) . . ?
F23 C23 C24 120.1(2) . . ?
C22 C23 C24 118.7(2) . . ?
F24 C24 C25 120.1(2) . . ?
F24 C24 C23 120.4(2) . . ?
C25 C24 C23 119.4(2) . . ?
F25 C25 C26 120.8(2) . . ?
F25 C25 C24 119.3(2) . . ?
C26 C25 C24 119.9(2) . . ?
F26 C26 C25 117.3(2) . . ?
F26 C26 C21 119.7(2) . . ?
C25 C26 C21 123.0(2) . . ?
C1 Ga1 C11 121.08(10) . . ?
C1 Ga1 C21 123.02(10) . . ?
C11 Ga1 C21 115.91(8) . . ?
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
C1 Ga1 1.933(2) . ?
C11 C16 1.379(3) . ?
C11 C12 1.384(3) . ?
C11 Ga1 1.975(2) . ?
C12 F12 1.346(2) . ?
C12 C13 1.380(3) . ?
C13 F13 1.347(2) . ?
C13 C14 1.374(3) . ?
C14 F14 1.340(2) . ?
C14 C15 1.382(3) . ?
C15 F15 1.351(2) . ?
C15 C16 1.375(3) . ?
C16 F16 1.354(2) . ?
C21 C22 1.384(3) . ?
C21 C26 1.384(3) . ?
C21 Ga1 1.978(2) . ?
C22 F22 1.358(3) . ?
C22 C23 1.379(3) . ?
C23 F23 1.339(2) . ?
C23 C24 1.380(3) . ?
C24 F24 1.339(2) . ?
C24 C25 1.380(3) . ?
C25 F25 1.359(3) . ?
C25 C26 1.373(3) . ?
C26 F26 1.350(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653093
