#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:37:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180088 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/34/7053452.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_7053452
loop_
_publ_author_name
'Cooper, Benjamin F. T.'
'Macdonald, Charles L. B.'
_publ_section_title
;
 Alternative syntheses of univalent indium salts including a direct route
 from indium metal
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1551
_journal_paper_doi               10.1039/c0nj00036a
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C12 H24 O6, C2 F3 In O2'
_chemical_formula_sum            'C14 H24 F3 In O8'
_chemical_formula_weight         492.15
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.692(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.100(3)
_cell_length_b                   11.571(3)
_cell_length_c                   9.634(3)
_cell_measurement_reflns_used    2880
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.32
_cell_volume                     976.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.1133
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10655
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2001'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                1556
_reflns_number_total             2303
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0nj00036a.txt
_cod_data_source_block           p21m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        976.7(5)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7053452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
C1 C -0.2418(8) 0.2500 0.4876(8) 0.0268(16) Uani 1 2 d S
C2 C -0.4095(9) 0.2500 0.4031(8) 0.056(3) Uani 1 2 d S
C21 C 0.1924(6) 0.1483(5) 0.6219(6) 0.0413(14) Uani 1 1 d .
H21A H 0.2941 0.1440 0.6033 0.050 Uiso 1 1 calc R
H21B H 0.1140 0.1502 0.5280 0.050 Uiso 1 1 calc R
C22 C 0.1684(6) 0.0446(5) 0.7062(6) 0.0448(15) Uani 1 1 d .
H22A H 0.1925 -0.0268 0.6602 0.054 Uiso 1 1 calc R
H22B H 0.2363 0.0486 0.8055 0.054 Uiso 1 1 calc R
C23 C -0.0211(6) -0.0564(4) 0.7832(5) 0.0364(13) Uani 1 1 d .
H23A H 0.0378 -0.0542 0.8858 0.044 Uiso 1 1 calc R
H23B H 0.0068 -0.1276 0.7394 0.044 Uiso 1 1 calc R
C24 C -0.1869(6) -0.0565(4) 0.7715(6) 0.0374(13) Uani 1 1 d .
H24A H -0.2454 -0.0471 0.6694 0.045 Uiso 1 1 calc R
H24B H -0.2163 -0.1311 0.8066 0.045 Uiso 1 1 calc R
C25 C -0.3797(6) 0.0477(5) 0.8401(6) 0.0408(14) Uani 1 1 d .
H25A H -0.4196 -0.0236 0.8737 0.049 Uiso 1 1 calc R
H25B H -0.4343 0.0594 0.7372 0.049 Uiso 1 1 calc R
C26 C -0.4070(6) 0.1484(4) 0.9264(6) 0.0392(13) Uani 1 1 d .
H26A H -0.5150 0.1497 0.9290 0.047 Uiso 1 1 calc R
H26B H -0.3415 0.1424 1.0266 0.047 Uiso 1 1 calc R
O1 O -0.2266(6) 0.2500 0.6174(5) 0.0534(16) Uani 1 2 d S
O2 O -0.1498(6) 0.2500 0.4162(6) 0.0467(14) Uani 1 2 d S
O21 O 0.1824(5) 0.2500 0.7014(5) 0.0327(12) Uani 1 2 d S
O22 O 0.0138(4) 0.0433(3) 0.7094(4) 0.0342(8) Uani 1 1 d .
O23 O -0.2220(4) 0.0358(3) 0.8551(3) 0.0333(8) Uani 1 1 d .
O24 O -0.3721(5) 0.2500 0.8616(5) 0.0355(12) Uani 1 2 d S
F1 F -0.4374(6) 0.2500 0.2629(5) 0.099(2) Uani 1 2 d S
F2 F -0.4795(5) 0.1597(6) 0.4367(5) 0.154(3) Uani 1 1 d .
In In -0.05223(6) 0.2500 0.83653(5) 0.02796(18) Uani 1 2 d S
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'
In In -0.7276 1.3100 '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
O2 C1 O1 132.4(7) . .
O2 C1 C2 116.1(6) . .
O1 C1 C2 111.5(6) . .
F1 C2 F2 106.5(5) . .
F1 C2 F2 106.5(5) . 4_565
F2 C2 F2 105.9(8) . 4_565
F1 C2 C1 116.0(7) . .
F2 C2 C1 110.6(5) . .
F2 C2 C1 110.6(5) 4_565 .
O21 C21 C22 109.4(4) . .
O21 C21 H21A 109.8 . .
C22 C21 H21A 109.8 . .
O21 C21 H21B 109.8 . .
C22 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
O22 C22 C21 108.2(4) . .
O22 C22 H22A 110.1 . .
C21 C22 H22A 110.1 . .
O22 C22 H22B 110.1 . .
C21 C22 H22B 110.1 . .
H22A C22 H22B 108.4 . .
O22 C23 C24 108.7(4) . .
O22 C23 H23A 110.0 . .
C24 C23 H23A 110.0 . .
O22 C23 H23B 110.0 . .
C24 C23 H23B 110.0 . .
H23A C23 H23B 108.3 . .
O23 C24 C23 109.6(4) . .
O23 C24 H24A 109.7 . .
C23 C24 H24A 109.7 . .
O23 C24 H24B 109.7 . .
C23 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
O23 C25 C26 109.7(4) . .
O23 C25 H25A 109.7 . .
C26 C25 H25A 109.7 . .
O23 C25 H25B 109.7 . .
C26 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
O24 C26 C25 108.3(4) . .
O24 C26 H26A 110.0 . .
C25 C26 H26A 110.0 . .
O24 C26 H26B 110.0 . .
C25 C26 H26B 110.0 . .
H26A C26 H26B 108.4 . .
C1 O1 In 144.0(5) . .
C21 O21 C21 111.9(5) . 4_565
C22 O22 C23 112.0(4) . .
C25 O23 C24 113.1(4) . .
C26 O24 C26 113.4(5) 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.218(8) .
C1 O1 1.221(8) .
C1 C2 1.523(10) .
C2 F1 1.305(9) .
C2 F2 1.309(6) .
C2 F2 1.309(6) 4_565
C21 O21 1.420(5) .
C21 C22 1.497(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O22 1.416(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O22 1.435(6) .
C23 C24 1.482(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O23 1.424(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O23 1.410(6) .
C25 C26 1.490(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O24 1.407(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
O1 In 2.272(5) .
O21 C21 1.420(5) 4_565
O24 C26 1.407(5) 4_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O2 C1 C2 F1 0.000(1) .
O1 C1 C2 F1 180.000(2) .
O2 C1 C2 F2 121.5(5) .
O1 C1 C2 F2 -58.5(5) .
O2 C1 C2 F2 -121.5(5) 4_565
O1 C1 C2 F2 58.5(5) 4_565
O21 C21 C22 O22 69.4(5) .
O22 C23 C24 O23 -69.2(5) .
O23 C25 C26 O24 68.8(5) .
O2 C1 O1 In 0.000(2) .
C2 C1 O1 In 180.0 .
C22 C21 O21 C21 -175.4(3) 4_565
C21 C22 O22 C23 177.5(4) .
C24 C23 O22 C22 -175.4(4) .
C26 C25 O23 C24 -177.9(4) .
C23 C24 O23 C25 175.0(4) .
C25 C26 O24 C26 174.5(3) 4_565
