#------------------------------------------------------------------------------
#$Date: 2015-06-05 08:04:10 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138251 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/36/4123679.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_4123679
loop_
_publ_author_name
'Aguirre-Díaz, Lina María'
'Gándara, Felipe'
'Iglesias, Marta'
'Snejko, Natalia'
'Gutiérrez-Puebla, Enrique'
'Monge, M Ángeles'
_publ_section_title
;
 Tunable catalytic activity of solid solution metal-organic frameworks in
 one-pot multicomponent reactions.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6132
_journal_page_last               6135
_journal_paper_doi               10.1021/jacs.5b02313
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C17 H8 Al F6 O5'
_chemical_formula_sum            'C17 H8 Al F6 O5'
_chemical_formula_weight         433.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.173(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.988(3)
_cell_length_b                   12.6951(17)
_cell_length_c                   12.3953(19)
_cell_measurement_reflns_used    547
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      34.45
_cell_measurement_theta_min      3.72
_cell_volume                     3736.0(9)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.2723
_diffrn_reflns_laue_measured_fraction_full 0.968
_diffrn_reflns_laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2927
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        50.423
_diffrn_reflns_theta_max         50.423
_diffrn_reflns_theta_min         3.723
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  0.9326
_exptl_absorpt_correction_T_min  0.8429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         1892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.2300
_refine_ls_R_factor_gt           0.0975
_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)+(0.1651P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.3062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                609
_reflns_number_total             1892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b02313_si_001.cif
_cod_data_source_block           alpf-1
_cod_depositor_comments
'Adding full bibliography for 4123555--4123680.cif.'
_cod_database_code               4123679
_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_max   0.933
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Al1 Al 0.5000 0.0944(6) 0.7500 0.054(2) Uani 1 2 d S T P
Al2 Al 0.5000 0.0000 1.0000 0.052(2) Uani 1 2 d S T P
C1 C 0.0334(6) 0.2903(12) 0.4607(12) 0.045(4) Uani 1 1 d . . .
C2 C 0.0654(7) 0.1931(13) 0.5153(13) 0.052(5) Uani 1 1 d . . .
C3 C 0.0531(7) 0.0954(16) 0.4577(13) 0.066(5) Uani 1 1 d . . .
H3 H 0.0240 0.0909 0.3894 0.079 Uiso 1 1 calc R . .
C4 C 0.1067(8) 0.1999(16) 0.6202(13) 0.081(7) Uani 1 1 d . . .
H4 H 0.1138 0.2619 0.6622 0.098 Uiso 1 1 calc R . .
C5 C 0.0852(6) 0.0041(13) 0.5037(13) 0.056(5) Uani 1 1 d . . .
H5 H 0.0760 -0.0600 0.4662 0.068 Uiso 1 1 calc R . .
C6 C 0.1374(8) 0.1055(15) 0.6594(14) 0.073(6) Uani 1 1 d . . .
H6 H 0.1652 0.1093 0.7296 0.087 Uiso 1 1 calc R . .
C7 C 0.1308(7) 0.0090(14) 0.6052(14) 0.057(5) Uani 1 1 d . . .
C8 C 0.1668(8) -0.0845(16) 0.6598(14) 0.064(6) Uani 1 1 d . . .
C9 C 0.1441(10) -0.126(2) 0.749(2) 0.096(8) Uani 1 1 d . . .
C10 C 0.1637(8) -0.1709(18) 0.5749(18) 0.078(6) Uani 1 1 d . . .
C11 C 0.2291(7) -0.0437(14) 0.7078(14) 0.058(5) Uani 1 1 d . . .
C12 C 0.2640(8) -0.0694(14) 0.8142(14) 0.071(6) Uani 1 1 d . . .
H12 H 0.2506 -0.1113 0.8618 0.085 Uiso 1 1 calc R . .
C13 C 0.2501(7) 0.0088(15) 0.6367(14) 0.074(6) Uani 1 1 d . . .
H13 H 0.2272 0.0202 0.5625 0.089 Uiso 1 1 calc R . .
C14 C 0.3185(7) -0.0333(15) 0.8504(14) 0.077(7) Uani 1 1 d . . .
H14 H 0.3413 -0.0485 0.9237 0.092 Uiso 1 1 calc R . .
C15 C 0.3055(7) 0.0474(13) 0.6698(12) 0.063(5) Uani 1 1 d . . .
H15 H 0.3191 0.0865 0.6205 0.075 Uiso 1 1 calc R . .
C16 C 0.3394(7) 0.0242(12) 0.7808(13) 0.055(5) Uani 1 1 d . . .
C17 C 0.4021(7) 0.0569(14) 0.8183(12) 0.057(5) Uani 1 1 d . . .
F1 F 0.1519(4) -0.0555(10) 0.8376(9) 0.088(4) Uani 1 1 d . . .
F2 F 0.0877(5) -0.1391(10) 0.7146(11) 0.108(4) Uani 1 1 d . . .
F3 F 0.1681(5) -0.2158(9) 0.7941(10) 0.098(4) Uani 1 1 d . . .
F4 F 0.2044(5) -0.2459(9) 0.6193(9) 0.102(4) Uani 1 1 d . . .
F5 F 0.1148(5) -0.2250(8) 0.5421(10) 0.100(4) Uani 1 1 d . . .
F6 F 0.1735(4) -0.1384(9) 0.4815(9) 0.083(4) Uani 1 1 d . . .
O1 O 0.0180(4) 0.2931(8) 0.3566(8) 0.051(3) Uani 1 1 d . . .
O2 O 0.0285(5) 0.3595(8) 0.5294(8) 0.058(3) Uani 1 1 d . . .
O3 O 0.4267(4) 0.0503(9) 0.9198(7) 0.053(3) Uani 1 1 d . . .
O4 O 0.4221(5) 0.0890(9) 0.7446(8) 0.060(3) Uani 1 1 d . . .
O5 O 0.4819(4) -0.0048(8) 0.6332(7) 0.050(3) Uani 1 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 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 Al1 O1 82.6(7) 8_556 7_556
O1 Al1 O4 89.1(5) 7_556 .
O1 Al1 O4 94.0(5) 7_556 2_656
O1 Al1 O4 94.0(5) 8_556 .
O1 Al1 O4 89.1(5) 8_556 2_656
O4 Al1 O4 175.9(8) 2_656 .
O5 Al1 O1 91.2(4) . 7_556
O5 Al1 O1 91.2(4) 2_656 8_556
O5 Al1 O1 173.7(5) 2_656 7_556
O5 Al1 O1 173.7(5) . 8_556
O5 Al1 O4 87.1(5) 2_656 2_656
O5 Al1 O4 90.1(5) 2_656 .
O5 Al1 O4 90.1(5) . 2_656
O5 Al1 O4 87.1(5) . .
O5 Al1 O5 95.0(7) 2_656 .
O2 Al2 O2 180.0 8_556 4_546
O3 Al2 O2 91.6(5) 5_657 4_546
O3 Al2 O2 88.4(5) 5_657 8_556
O3 Al2 O2 91.6(5) . 8_556
O3 Al2 O2 88.4(5) . 4_546
O3 Al2 O3 180.0 5_657 .
O5 Al2 O2 91.2(4) 2_656 8_556
O5 Al2 O2 88.8(4) 6_556 8_556
O5 Al2 O2 88.8(4) 2_656 4_546
O5 Al2 O2 91.2(4) 6_556 4_546
O5 Al2 O3 90.5(4) 2_656 .
O5 Al2 O3 90.5(4) 6_556 5_657
O5 Al2 O3 89.5(4) 2_656 5_657
O5 Al2 O3 89.5(4) 6_556 .
O5 Al2 O5 180.0 6_556 2_656
O1 C1 C2 116.4(14) . .
O1 C1 O2 128.9(15) . .
O2 C1 C2 114.7(13) . .
C3 C2 C1 119.2(15) . .
C4 C2 C1 120.3(16) . .
C4 C2 C3 120.5(17) . .
C2 C3 H3 119.9 . .
C5 C3 C2 120.3(16) . .
C5 C3 H3 119.9 . .
C2 C4 H4 122.2 . .
C2 C4 C6 115.6(18) . .
C6 C4 H4 122.2 . .
C3 C5 H5 119.4 . .
C7 C5 C3 121.3(17) . .
C7 C5 H5 119.4 . .
C4 C6 H6 116.2 . .
C7 C6 C4 127.5(17) . .
C7 C6 H6 116.2 . .
C5 C7 C8 124.5(17) . .
C6 C7 C5 114.4(17) . .
C6 C7 C8 120.8(17) . .
C7 C8 C11 106.9(16) . .
C9 C8 C7 107.3(15) . .
C9 C8 C10 108.4(19) . .
C9 C8 C11 113.4(16) . .
C10 C8 C7 111.4(16) . .
C10 C8 C11 109.4(14) . .
F1 C9 C8 112(2) . .
F2 C9 C8 114.2(18) . .
F2 C9 F1 102.0(18) . .
F3 C9 C8 113(2) . .
F3 C9 F1 106.8(17) . .
F3 C9 F2 109(2) . .
F4 C10 C8 110.8(16) . .
F5 C10 C8 115.1(18) . .
F5 C10 F4 104.7(17) . .
F6 C10 C8 113.7(18) . .
F6 C10 F4 104.6(17) . .
F6 C10 F5 107.0(16) . .
C12 C11 C8 122.8(16) . .
C13 C11 C8 117.5(15) . .
C13 C11 C12 119.3(17) . .
C11 C12 H12 120.0 . .
C14 C12 C11 120.1(16) . .
C14 C12 H12 120.0 . .
C11 C13 H13 118.8 . .
C11 C13 C15 122.4(15) . .
C15 C13 H13 118.8 . .
C12 C14 H14 119.6 . .
C16 C14 C12 120.9(17) . .
C16 C14 H14 119.6 . .
C13 C15 H15 121.5 . .
C16 C15 C13 116.9(16) . .
C16 C15 H15 121.5 . .
C14 C16 C15 120.1(18) . .
C14 C16 C17 120.7(15) . .
C15 C16 C17 119.0(15) . .
O3 C17 C16 115.4(14) . .
O3 C17 O4 126.5(17) . .
O4 C17 C16 118.1(13) . .
C1 O1 Al1 132.9(11) . 7_556
C1 O2 Al2 129.3(10) . 4_556
C17 O3 Al2 131.1(10) . .
C17 O4 Al1 128.4(10) . .
Al2 O5 Al1 127.2(6) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.902(11) 8_556
Al1 O1 1.902(11) 7_556
Al1 O4 1.928(11) 2_656
Al1 O4 1.928(11) .
Al1 O5 1.865(10) 2_656
Al1 O5 1.865(10) .
Al2 O2 1.912(11) 8_556
Al2 O2 1.912(11) 4_546
Al2 O3 1.901(9) .
Al2 O3 1.901(9) 5_657
Al2 O5 1.845(9) 2_656
Al2 O5 1.845(9) 6_556
C1 C2 1.510(19) .
C1 O1 1.227(16) .
C1 O2 1.256(16) .
C2 C3 1.42(2) .
C2 C4 1.39(2) .
C3 H3 0.9300 .
C3 C5 1.42(2) .
C4 H4 0.9300 .
C4 C6 1.42(2) .
C5 H5 0.9300 .
C5 C7 1.41(2) .
C6 H6 0.9300 .
C6 C7 1.38(2) .
C7 C8 1.52(2) .
C8 C9 1.49(3) .
C8 C10 1.51(2) .
C8 C11 1.57(2) .
C9 F1 1.38(2) .
C9 F2 1.35(2) .
C9 F3 1.33(2) .
C10 F4 1.37(2) .
C10 F5 1.349(19) .
C10 F6 1.32(2) .
C11 C12 1.37(2) .
C11 C13 1.34(2) .
C12 H12 0.9300 .
C12 C14 1.37(2) .
C13 H13 0.9300 .
C13 C15 1.40(2) .
C14 H14 0.9300 .
C14 C16 1.35(2) .
C15 H15 0.9300 .
C15 C16 1.404(19) .
C16 C17 1.55(2) .
C17 O3 1.219(16) .
C17 O4 1.239(17) .
O1 Al1 1.902(11) 7_556
O2 Al2 1.912(11) 4_556
O5 Al2 1.845(9) 2_656
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_1
_geom_torsion_site_symmetry_4
C1 C2 C3 C5 175.8(15) . .
C1 C2 C4 C6 -174.9(16) . .
C2 C1 O1 Al1 -156.1(11) . 7_556
C2 C1 O2 Al2 171.6(11) . 4_556
C2 C3 C5 C7 -2(3) . .
C2 C4 C6 C7 0(3) . .
C3 C2 C4 C6 4(3) . .
C3 C5 C7 C6 6(2) . .
C3 C5 C7 C8 179.8(15) . .
C4 C2 C3 C5 -4(3) . .
C4 C6 C7 C5 -5(3) . .
C4 C6 C7 C8 -179.2(18) . .
C5 C7 C8 C9 -97(2) . .
C5 C7 C8 C10 22(2) . .
C5 C7 C8 C11 141.3(16) . .
C6 C7 C8 C9 77(2) . .
C6 C7 C8 C10 -164.5(18) . .
C6 C7 C8 C11 -45(2) . .
C7 C8 C9 F1 -67(2) . .
C7 C8 C9 F2 48(3) . .
C7 C8 C9 F3 172.6(18) . .
C7 C8 C10 F4 168.5(15) . .
C7 C8 C10 F5 -73(2) . .
C7 C8 C10 F6 51(2) . .
C7 C8 C11 C12 134.9(18) . .
C7 C8 C11 C13 -52(2) . .
C8 C11 C12 C14 178.5(17) . .
C8 C11 C13 C15 -179.0(17) . .
C9 C8 C10 F4 -74(2) . .
C9 C8 C10 F5 45(2) . .
C9 C8 C10 F6 168.8(16) . .
C9 C8 C11 C12 17(3) . .
C9 C8 C11 C13 -170.4(19) . .
C10 C8 C9 F1 172.5(16) . .
C10 C8 C9 F2 -72(2) . .
C10 C8 C9 F3 52(2) . .
C10 C8 C11 C12 -104(2) . .
C10 C8 C11 C13 68(2) . .
C11 C8 C9 F1 51(2) . .
C11 C8 C9 F2 165.9(18) . .
C11 C8 C9 F3 -70(2) . .
C11 C8 C10 F4 50(2) . .
C11 C8 C10 F5 169.0(15) . .
C11 C8 C10 F6 -67(2) . .
C11 C12 C14 C16 -3(3) . .
C11 C13 C15 C16 3(3) . .
C12 C11 C13 C15 -6(3) . .
C12 C14 C16 C15 0(3) . .
C12 C14 C16 C17 -175.0(17) . .
C13 C11 C12 C14 6(3) . .
C13 C15 C16 C14 0(3) . .
C13 C15 C16 C17 175.0(15) . .
C14 C16 C17 O3 -17(2) . .
C14 C16 C17 O4 164.7(17) . .
C15 C16 C17 O3 168.5(16) . .
C15 C16 C17 O4 -10(2) . .
C16 C17 O3 Al2 138.0(12) . .
C16 C17 O4 Al1 -159.0(11) . .
O1 Al1 O5 Al2 42.4(7) 7_556 2_656
O1 C1 C2 C3 -31(2) . .
O1 C1 C2 C4 148.3(16) . .
O1 C1 O2 Al2 -5(3) . 4_556
O2 C1 C2 C3 151.8(16) . .
O2 C1 C2 C4 -29(2) . .
O2 C1 O1 Al1 20(3) . 7_556
O3 C17 O4 Al1 23(3) . .
O4 Al1 O5 Al2 -51.5(7) 2_656 2_656
O4 Al1 O5 Al2 131.5(7) . 2_656
O4 C17 O3 Al2 -44(3) . .
O5 Al1 O5 Al2 -138.7(8) 2_656 2_656
