#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:18:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179037 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/35/4123555.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_4123555
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 F6 Ga O5'
_chemical_formula_sum            'C17 H8 F6 Ga O5'
_chemical_formula_weight         475.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.232(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.097(6)
_cell_length_b                   12.774(4)
_cell_length_c                   12.636(3)
_cell_measurement_reflns_used    501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.03
_cell_measurement_theta_min      3.71
_cell_volume                     3847.6(18)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.1317
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4663
_diffrn_reflns_theta_full        63.89
_diffrn_reflns_theta_max         63.89
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_correction_T_min  0.7705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0980P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                1418
_reflns_number_total             3088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b02313_si_002.cif
_cod_data_source_block           GaPF-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 4123555--4123680.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4123555
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4644(3) 0.2853(7) 0.5379(8) 0.056(2) Uani 1 1 d .
C2 C 0.4346(4) 0.1883(8) 0.4870(8) 0.062(3) Uani 1 1 d .
C3 C 0.3946(4) 0.1902(8) 0.3849(8) 0.076(3) Uani 1 1 d .
H3 H 0.3887 0.2518 0.3436 0.091 Uiso 1 1 calc R
C4 C 0.4445(4) 0.0937(8) 0.5428(8) 0.067(3) Uani 1 1 d .
H4 H 0.4722 0.0896 0.6117 0.081 Uiso 1 1 calc R
C5 C 0.3629(4) 0.1039(8) 0.3415(7) 0.070(3) Uani 1 1 d .
H5 H 0.3349 0.1089 0.2731 0.084 Uiso 1 1 calc R
C6 C 0.4141(4) 0.0050(8) 0.4983(8) 0.070(3) Uani 1 1 d .
H6 H 0.4221 -0.0582 0.5365 0.083 Uiso 1 1 calc R
C7 C 0.3718(4) 0.0097(8) 0.3976(8) 0.063(3) Uani 1 1 d .
C8 C 0.3343(4) -0.0838(8) 0.3427(8) 0.065(3) Uani 1 1 d .
C9 C 0.3571(5) -0.1254(10) 0.2545(11) 0.087(4) Uani 1 1 d .
C10 C 0.3368(5) -0.1732(9) 0.4233(11) 0.087(4) Uani 1 1 d .
C11 C 0.2727(4) -0.0467(7) 0.2962(8) 0.061(2) Uani 1 1 d .
C12 C 0.2502(4) 0.0094(8) 0.3658(8) 0.069(3) Uani 1 1 d .
H12 H 0.2726 0.0240 0.4382 0.082 Uiso 1 1 calc R
C13 C 0.2380(4) -0.0703(8) 0.1912(8) 0.077(3) Uani 1 1 d .
H13 H 0.2514 -0.1115 0.1443 0.092 Uiso 1 1 calc R
C14 C 0.1829(4) -0.0330(8) 0.1540(8) 0.070(3) Uani 1 1 d .
H14 H 0.1604 -0.0461 0.0813 0.084 Uiso 1 1 calc R
C15 C 0.1957(4) 0.0439(8) 0.3309(8) 0.067(3) Uani 1 1 d .
H15 H 0.1815 0.0818 0.3790 0.081 Uiso 1 1 calc R
C16 C 0.1621(4) 0.0223(7) 0.2243(7) 0.057(2) Uani 1 1 d .
C17 C 0.1016(4) 0.0569(7) 0.1857(7) 0.055(2) Uani 1 1 d .
F1 F 0.4128(2) -0.1413(5) 0.2910(6) 0.112(2) Uani 1 1 d .
F2 F 0.3491(2) -0.0582(5) 0.1686(6) 0.096(2) Uani 1 1 d .
F3 F 0.3342(2) -0.2152(5) 0.2078(6) 0.107(2) Uani 1 1 d .
F4 F 0.3851(3) -0.2250(5) 0.4572(6) 0.114(3) Uani 1 1 d .
F5 F 0.3267(3) -0.1402(5) 0.5174(6) 0.097(2) Uani 1 1 d .
F6 F 0.2972(3) -0.2447(5) 0.3803(6) 0.119(3) Uani 1 1 d .
Ga1 Ga 0.0000 0.09507(12) 0.2500 0.0522(9) Uani 1 2 d S
Ga2 Ga 0.0000 0.0000 0.0000 0.0543(9) Uani 1 2 d S
O1 O 0.4813(2) 0.2898(4) 0.6441(4) 0.0587(17) Uani 1 1 d .
O2 O 0.4703(3) 0.3554(5) 0.4721(5) 0.0657(19) Uani 1 1 d .
O3 O 0.0806(2) 0.0876(5) 0.2568(5) 0.0601(17) Uani 1 1 d .
O4 O 0.0768(2) 0.0481(5) 0.0830(5) 0.0642(18) Uani 1 1 d .
O5 O -0.0187(2) -0.0094(4) 0.1354(4) 0.0551(16) 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 '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
O2 C1 O1 126.3(9) . .
O2 C1 C2 117.0(8) . .
O1 C1 C2 116.8(8) . .
C3 C2 C4 117.3(9) . .
C3 C2 C1 121.1(9) . .
C4 C2 C1 121.5(8) . .
C2 C3 C5 121.9(9) . .
C2 C3 H3 119.1 . .
C5 C3 H3 119.1 . .
C2 C4 C6 121.4(9) . .
C2 C4 H4 119.3 . .
C6 C4 H4 119.3 . .
C3 C5 C7 121.0(8) . .
C3 C5 H5 119.5 . .
C7 C5 H5 119.5 . .
C7 C6 C4 120.4(10) . .
C7 C6 H6 119.8 . .
C4 C6 H6 119.8 . .
C6 C7 C5 117.9(9) . .
C6 C7 C8 124.4(9) . .
C5 C7 C8 117.7(8) . .
C9 C8 C10 106.7(10) . .
C9 C8 C11 113.3(8) . .
C10 C8 C11 108.2(8) . .
C9 C8 C7 106.6(8) . .
C10 C8 C7 112.9(8) . .
C11 C8 C7 109.3(8) . .
F3 C9 F1 106.2(9) . .
F3 C9 F2 104.9(10) . .
F1 C9 F2 104.3(10) . .
F3 C9 C8 114.9(10) . .
F1 C9 C8 113.4(10) . .
F2 C9 C8 112.2(9) . .
F4 C10 F6 106.2(9) . .
F4 C10 F5 105.9(10) . .
F6 C10 F5 104.5(10) . .
F4 C10 C8 115.6(10) . .
F6 C10 C8 111.9(10) . .
F5 C10 C8 112.0(9) . .
C13 C11 C12 117.8(9) . .
C13 C11 C8 123.7(9) . .
C12 C11 C8 118.4(9) . .
C15 C12 C11 121.7(9) . .
C15 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C11 C13 C14 120.7(10) . .
C11 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C16 C14 C13 119.9(9) . .
C16 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C12 C15 C16 119.6(9) . .
C12 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C14 C16 C15 120.1(9) . .
C14 C16 C17 119.6(8) . .
C15 C16 C17 120.2(8) . .
O3 C17 O4 126.2(8) . .
O3 C17 C16 118.1(7) . .
O4 C17 C16 115.6(8) . .
O5 Ga1 O5 91.8(3) . 2
O5 Ga1 O1 174.9(2) . 7_556
O5 Ga1 O1 93.3(2) 2 7_556
O5 Ga1 O1 93.3(2) . 8_455
O5 Ga1 O1 174.9(2) 2 8_455
O1 Ga1 O1 81.7(3) 7_556 8_455
O5 Ga1 O3 90.3(2) . .
O5 Ga1 O3 85.9(2) 2 .
O1 Ga1 O3 89.0(2) 7_556 .
O1 Ga1 O3 95.1(2) 8_455 .
O5 Ga1 O3 85.9(2) . 2
O5 Ga1 O3 90.3(2) 2 2
O1 Ga1 O3 95.1(2) 7_556 2
O1 Ga1 O3 89.0(2) 8_455 2
O3 Ga1 O3 174.5(4) . 2
O5 Ga2 O5 180.0(3) 5 .
O5 Ga2 O4 89.1(2) 5 .
O5 Ga2 O4 90.9(2) . .
O5 Ga2 O4 90.9(2) 5 5
O5 Ga2 O4 89.1(2) . 5
O4 Ga2 O4 180.0(6) . 5
O5 Ga2 O2 88.1(2) 5 8_455
O5 Ga2 O2 91.9(2) . 8_455
O4 Ga2 O2 93.1(3) . 8_455
O4 Ga2 O2 86.9(3) 5 8_455
O5 Ga2 O2 91.9(2) 5 4_545
O5 Ga2 O2 88.1(2) . 4_545
O4 Ga2 O2 86.9(3) . 4_545
O4 Ga2 O2 93.1(3) 5 4_545
O2 Ga2 O2 180.0(4) 8_455 4_545
C1 O1 Ga1 133.4(6) . 7_556
C1 O2 Ga2 131.3(6) . 4
C17 O3 Ga1 129.6(6) . .
C17 O4 Ga2 131.4(6) . .
Ga2 O5 Ga1 124.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.262(10) .
C1 O1 1.276(10) .
C1 C2 1.484(12) .
C2 C3 1.365(12) .
C2 C4 1.382(12) .
C3 C5 1.370(12) .
C3 H3 0.9300 .
C4 C6 1.384(12) .
C4 H4 0.9300 .
C5 C7 1.379(12) .
C5 H5 0.9300 .
C6 C7 1.378(12) .
C6 H6 0.9300 .
C7 C8 1.546(12) .
C8 C9 1.500(14) .
C8 C10 1.518(14) .
C8 C11 1.546(12) .
C9 F3 1.335(11) .
C9 F1 1.343(12) .
C9 F2 1.348(13) .
C10 F4 1.330(12) .
C10 F6 1.334(11) .
C10 F5 1.358(13) .
C11 C13 1.374(12) .
C11 C12 1.384(12) .
C12 C15 1.373(11) .
C12 H12 0.9300 .
C13 C14 1.399(12) .
C13 H13 0.9300 .
C14 C16 1.359(12) .
C14 H14 0.9300 .
C15 C16 1.375(11) .
C15 H15 0.9300 .
C16 C17 1.509(12) .
C17 O3 1.239(10) .
C17 O4 1.257(9) .
Ga1 O5 1.916(5) .
Ga1 O5 1.916(5) 2
Ga1 O1 1.945(6) 7_556
Ga1 O1 1.945(6) 8_455
Ga1 O3 2.000(5) .
Ga1 O3 2.000(5) 2
Ga2 O5 1.914(5) 5
Ga2 O5 1.914(5) .
Ga2 O4 1.981(6) .
Ga2 O4 1.981(6) 5
Ga2 O2 1.982(6) 8_455
Ga2 O2 1.982(6) 4_545
O1 Ga1 1.945(6) 7_556
O2 Ga2 1.982(6) 4
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
O2 C1 C2 C3 -29.3(13) . .
O1 C1 C2 C3 150.4(9) . .
O2 C1 C2 C4 153.6(9) . .
O1 C1 C2 C4 -26.7(13) . .
C4 C2 C3 C5 3.8(15) . .
C1 C2 C3 C5 -173.4(9) . .
C3 C2 C4 C6 -1.6(15) . .
C1 C2 C4 C6 175.6(8) . .
C2 C3 C5 C7 -2.8(16) . .
C2 C4 C6 C7 -1.7(15) . .
C4 C6 C7 C5 2.7(15) . .
C4 C6 C7 C8 -178.0(9) . .
C3 C5 C7 C6 -0.6(15) . .
C3 C5 C7 C8 -179.9(9) . .
C6 C7 C8 C9 -100.6(11) . .
C5 C7 C8 C9 78.6(11) . .
C6 C7 C8 C10 16.1(14) . .
C5 C7 C8 C10 -164.6(9) . .
C6 C7 C8 C11 136.6(10) . .
C5 C7 C8 C11 -44.2(12) . .
C10 C8 C9 F3 50.8(12) . .
C11 C8 C9 F3 -68.1(13) . .
C7 C8 C9 F3 171.6(9) . .
C10 C8 C9 F1 -71.6(12) . .
C11 C8 C9 F1 169.5(9) . .
C7 C8 C9 F1 49.2(13) . .
C10 C8 C9 F2 170.5(8) . .
C11 C8 C9 F2 51.6(12) . .
C7 C8 C9 F2 -68.7(11) . .
C9 C8 C10 F4 47.6(12) . .
C11 C8 C10 F4 169.8(9) . .
C7 C8 C10 F4 -69.2(13) . .
C9 C8 C10 F6 -74.2(12) . .
C11 C8 C10 F6 48.0(13) . .
C7 C8 C10 F6 169.1(9) . .
C9 C8 C10 F5 169.0(9) . .
C11 C8 C10 F5 -68.9(10) . .
C7 C8 C10 F5 52.2(12) . .
C9 C8 C11 C13 14.0(14) . .
C10 C8 C11 C13 -104.0(11) . .
C7 C8 C11 C13 132.8(10) . .
C9 C8 C11 C12 -169.1(9) . .
C10 C8 C11 C12 72.9(11) . .
C7 C8 C11 C12 -50.4(11) . .
C13 C11 C12 C15 -2.2(15) . .
C8 C11 C12 C15 -179.3(9) . .
C12 C11 C13 C14 3.9(15) . .
C8 C11 C13 C14 -179.2(9) . .
C11 C13 C14 C16 -3.7(15) . .
C11 C12 C15 C16 0.3(15) . .
C13 C14 C16 C15 1.6(15) . .
C13 C14 C16 C17 -176.5(9) . .
C12 C15 C16 C14 0.0(15) . .
C12 C15 C16 C17 178.2(9) . .
C14 C16 C17 O3 165.3(9) . .
C15 C16 C17 O3 -12.9(13) . .
C14 C16 C17 O4 -12.2(13) . .
C15 C16 C17 O4 169.6(9) . .
O2 C1 O1 Ga1 22.0(13) . 7_556
C2 C1 O1 Ga1 -157.7(6) . 7_556
O1 C1 O2 Ga2 -6.2(13) . 4
C2 C1 O2 Ga2 173.5(6) . 4
O4 C17 O3 Ga1 19.4(14) . .
C16 C17 O3 Ga1 -157.9(6) . .
O5 Ga1 O3 C17 22.4(8) . .
O5 Ga1 O3 C17 114.2(8) 2 .
O1 Ga1 O3 C17 -152.5(8) 7_556 .
O1 Ga1 O3 C17 -70.9(8) 8_455 .
O3 Ga1 O3 C17 68.2(8) 2 .
O3 C17 O4 Ga2 -38.6(15) . .
C16 C17 O4 Ga2 138.7(7) . .
O5 Ga2 O4 C17 -174.2(9) 5 .
O5 Ga2 O4 C17 5.8(9) . .
O4 Ga2 O4 C17 -43(45) 5 .
O2 Ga2 O4 C17 97.7(9) 8_455 .
O2 Ga2 O4 C17 -82.3(9) 4_545 .
O5 Ga2 O5 Ga1 -154(86) 5 .
O4 Ga2 O5 Ga1 44.2(4) . .
O4 Ga2 O5 Ga1 -135.8(4) 5 .
O2 Ga2 O5 Ga1 -48.9(4) 8_455 .
O2 Ga2 O5 Ga1 131.1(4) 4_545 .
O5 Ga1 O5 Ga2 -139.7(4) 2 .
O1 Ga1 O5 Ga2 29(3) 7_556 .
O1 Ga1 O5 Ga2 41.3(3) 8_455 .
O3 Ga1 O5 Ga2 -53.8(3) . .
O3 Ga1 O5 Ga2 130.2(4) 2 .
