#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/10/4001084.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_4001084
loop_
_publ_author_name
'Gándara, F.'
'Gomez-Lor, B.'
'Gutiérrez-Puebla, E.'
'Iglesias, M.'
'Monge, M. A.'
'Proserpio, D. M.'
'Snejko, N.'
_publ_section_title
;
 An Indium Layered MOF as Recyclable Lewis Acid Catalyst
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              72
_journal_paper_doi               10.1021/cm071079a
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C20 H9 F6 In O5'
_chemical_formula_sum            'C20 H9 F6 In O5'
_chemical_formula_weight         558.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   7.1213(5)
_cell_length_b                   25.8933(17)
_cell_length_c                   43.629(3)
_cell_measurement_reflns_used    2727
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      3.00
_cell_volume                     8044.9(10)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            8438
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.7690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2397
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0142P)²+145.2817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                2007
_reflns_number_total             2397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071079a-file003.cif
_cod_data_source_block           In(OH)L.0.5Py
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               4001084
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
In1 In 1.1250 -0.11497(2) 0.1250 0.02209(15) Uani 1 2 d S
C1 C 0.8618(9) -0.0473(2) 0.08688(13) 0.0308(12) Uani 1 1 d .
C2 C 0.8148(8) -0.0017(2) 0.06742(13) 0.0282(12) Uani 1 1 d .
C3 C 0.6417(9) 0.0219(2) 0.07195(14) 0.0382(14) Uani 1 1 d .
H3 H 0.5614 0.0096 0.0871 0.046 Uiso 1 1 calc R
C4 C 0.5879(8) 0.0635(2) 0.05415(14) 0.0330(14) Uani 1 1 d .
H4 H 0.4738 0.0799 0.0579 0.040 Uiso 1 1 calc R
C5 C 0.7035(8) 0.0810(2) 0.03077(12) 0.0258(11) Uani 1 1 d .
C6 C 0.8758(9) 0.0571(2) 0.02636(13) 0.0367(13) Uani 1 1 d .
H6 H 0.9536 0.0682 0.0106 0.044 Uiso 1 1 calc R
C7 C 0.9340(8) 0.0170(2) 0.04514(14) 0.0338(13) Uani 1 1 d .
H7 H 1.0529 0.0027 0.0427 0.041 Uiso 1 1 calc R
C8 C 0.6250 0.1250 0.01043(17) 0.0299(16) Uani 1 2 d S
C9 C 0.7748(11) 0.1499(3) -0.01070(16) 0.0479(18) Uani 1 1 d .
F1 F 0.8349(7) 0.11795(18) -0.03265(9) 0.0696(14) Uani 1 1 d .
F2 F 0.9256(6) 0.16491(16) 0.00530(11) 0.0589(12) Uani 1 1 d .
F3 F 0.7082(7) 0.19181(17) -0.02470(10) 0.0720(14) Uani 1 1 d .
O1 O 1.3750 -0.1250 0.10086(12) 0.0334(12) Uani 1 2 d S
O2 O 0.7289(6) -0.07482(18) 0.09536(13) 0.0533(14) Uani 1 1 d .
O3 O 1.0328(6) -0.05536(15) 0.09377(10) 0.0364(10) Uani 1 1 d .
H1 H 1.3750 -0.1250 0.0816 0.08(4) Uiso 1 2 d SR
C101 C 0.2947(6) 0.09812(15) 0.12494(10) 0.210(9) Uiso 1 1 d RD
C100 C 0.1250(6) 0.07330(15) 0.12500(10) 0.176(10) Uiso 1 2 d SRD
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'
In In -0.7276 1.3100 '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'
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 In1 O1 165.68(3) . 11_654
O1 In1 O2 84.25(15) . 2_645
O1 In1 O2 85.41(16) 11_654 2_645
O1 In1 O2 85.41(16) . 12_544
O1 In1 O2 84.25(15) 11_654 12_544
O2 In1 O2 87.4(3) 2_645 12_544
O1 In1 O3 91.71(15) . .
O1 In1 O3 98.52(14) 11_654 .
O2 In1 O3 91.96(19) 2_645 .
O2 In1 O3 177.10(18) 12_544 .
O1 In1 O3 98.52(14) . 11_654
O1 In1 O3 91.71(15) 11_654 11_654
O2 In1 O3 177.10(18) 2_645 11_654
O2 In1 O3 91.96(19) 12_544 11_654
O3 In1 O3 88.8(2) . 11_654
O2 C1 O3 124.5(5) . .
O2 C1 C2 116.9(5) . .
O3 C1 C2 118.6(5) . .
C7 C2 C3 119.5(5) . .
C7 C2 C1 122.7(5) . .
C3 C2 C1 117.8(5) . .
C4 C3 C2 120.6(5) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 120.2(5) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C6 118.8(5) . .
C4 C5 C8 116.6(5) . .
C6 C5 C8 124.6(5) . .
C7 C6 C5 121.1(5) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C2 C7 C6 119.7(5) . .
C2 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C5 C8 C5 110.1(6) . 14_545
C5 C8 C9 106.5(3) . 14_545
C5 C8 C9 113.5(3) 14_545 14_545
C5 C8 C9 113.5(3) . .
C5 C8 C9 106.5(3) 14_545 .
C9 C8 C9 107.0(8) 14_545 .
F3 C9 F1 106.8(6) . .
F3 C9 F2 106.7(6) . .
F1 C9 F2 107.3(6) . .
F3 C9 C8 111.5(5) . .
F1 C9 C8 112.9(6) . .
F2 C9 C8 111.3(5) . .
In1 O1 In1 119.3(2) . 2_745
In1 O1 H1 120.4 . .
In1 O1 H1 120.3 2_745 .
C1 O2 In1 148.8(4) . 2_645
C1 O3 In1 123.8(4) . .
C100 C101 C101 118.0 . 8_544
C101 C100 C101 123.99(16) 11_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.085(3) .
In1 O1 2.085(3) 11_654
In1 O2 2.157(4) 2_645
In1 O2 2.157(4) 12_544
In1 O3 2.161(4) .
In1 O3 2.161(4) 11_654
C1 O2 1.241(7) .
C1 O3 1.272(7) .
C1 C2 1.494(7) .
C2 C7 1.378(8) .
C2 C3 1.390(8) .
C3 C4 1.382(8) .
C3 H3 0.9300 .
C4 C5 1.387(8) .
C4 H4 0.9300 .
C5 C6 1.387(8) .
C5 C8 1.548(6) .
C6 C7 1.387(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C5 1.548(6) 14_545
C8 C9 1.550(8) 14_545
C8 C9 1.550(8) .
C9 F3 1.333(7) .
C9 F1 1.336(8) .
C9 F2 1.338(9) .
O1 In1 2.085(3) 2_745
O1 H1 0.8410 .
O2 In1 2.157(4) 2_645
C101 C100 1.3685 .
C101 C101 1.392(8) 8_544
C100 C101 1.369(7) 11_454
