#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180235 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112168.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_7112168
loop_
_publ_author_name
'Junkuo Gao'
'Jianwei Miao'
'Pei-Zhou Li'
'Wen Yuan Teng'
'Ling Yang'
'Yanli Zhao'
'Bin Liu'
'Qichun Zhang'
_publ_section_title
;
 A p-type Ti(IV)-based metal-organic framework with visible-light
 photo-response
;
_journal_name_full               Chem.Commun.
_journal_page_first              3786
_journal_paper_doi               10.1039/C3CC49440C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C24 H6 O18 Ti2'
_chemical_formula_weight         678.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.620(2)
_cell_length_b                   14.620(2)
_cell_length_c                   11.698(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2165.4(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        'Siemens XPERP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5080
_diffrn_reflns_theta_full        72.89
_diffrn_reflns_theta_max         72.89
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    3.643
_exptl_absorpt_correction_T_max  0.7405
_exptl_absorpt_correction_T_min  0.7405
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0310
_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)+(0.0623P)²+0.0534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                1281
_reflns_number_total             1434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49440c2.cif
_cod_data_source_block           NTU-9
_cod_original_cell_volume        2165.5(6)
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               7112168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Ti1 Ti 0.3333 0.6667 0.51125(4) 0.03801(17) Uani 1 3 d S
O1 O 0.39190(8) 0.79703(8) 0.58390(10) 0.0433(3) Uani 1 1 d .
C1 C 0.44507(10) 0.89575(11) 0.54156(13) 0.0369(3) Uani 1 1 d .
C4 C 0.44266(11) 0.97693(12) 0.60060(13) 0.0390(3) Uani 1 1 d .
H4 H 0.4044 0.9619 0.6683 0.047 Uiso 1 1 calc R
C2 C 0.50389(10) 0.91996(10) 0.43936(14) 0.0378(3) Uani 1 1 d .
C3 C 0.51300(11) 0.83683(11) 0.37610(14) 0.0391(3) Uani 1 1 d .
O2 O 0.45479(8) 0.74097(8) 0.39857(10) 0.0431(3) Uani 1 1 d .
O3 O 0.58407(9) 0.86734(8) 0.29910(11) 0.0532(3) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ti1 0.02485(19) 0.02485(19) 0.0643(3) 0.000 0.000 0.01242(10)
O1 0.0384(5) 0.0269(5) 0.0616(7) 0.0010(4) 0.0116(5) 0.0141(4)
C1 0.0282(6) 0.0282(6) 0.0523(8) -0.0046(6) 0.0037(5) 0.0126(5)
C4 0.0338(7) 0.0320(7) 0.0495(8) -0.0048(6) 0.0080(6) 0.0152(6)
C2 0.0302(7) 0.0282(7) 0.0537(9) -0.0096(6) 0.0033(6) 0.0137(6)
C3 0.0291(7) 0.0294(7) 0.0555(8) -0.0110(6) 0.0018(6) 0.0123(6)
O2 0.0317(5) 0.0274(5) 0.0678(7) -0.0098(4) 0.0059(5) 0.0130(4)
O3 0.0474(6) 0.0341(6) 0.0687(8) -0.0152(5) 0.0182(5) 0.0132(5)
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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 Ti1 O1 100.75(5) . 2_665
O1 Ti1 O1 100.75(5) . 3_565
O1 Ti1 O1 100.75(5) 2_665 3_565
O1 Ti1 O2 166.42(6) . 3_565
O1 Ti1 O2 89.95(5) 2_665 3_565
O1 Ti1 O2 85.25(4) 3_565 3_565
O1 Ti1 O2 89.95(5) . 2_665
O1 Ti1 O2 85.25(4) 2_665 2_665
O1 Ti1 O2 166.43(6) 3_565 2_665
O2 Ti1 O2 82.57(5) 3_565 2_665
O1 Ti1 O2 85.25(4) . .
O1 Ti1 O2 166.43(6) 2_665 .
O1 Ti1 O2 89.95(5) 3_565 .
O2 Ti1 O2 82.57(5) 3_565 .
O2 Ti1 O2 82.57(5) 2_665 .
C1 O1 Ti1 130.87(11) . .
O1 C1 C4 119.06(14) . .
O1 C1 C2 122.26(13) . .
C4 C1 C2 118.67(14) . .
C2 C4 C1 121.33(14) 7_676 .
C2 C4 H4 119.3 7_676 .
C1 C4 H4 119.3 . .
C4 C2 C1 120.00(13) 7_676 .
C4 C2 C3 119.29(13) 7_676 .
C1 C2 C3 120.66(13) . .
O2 C3 O3 121.27(13) . .
O2 C3 C2 121.54(13) . .
O3 C3 C2 117.17(13) . .
C3 O2 Ti1 131.10(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.8591(11) .
Ti1 O1 1.8591(11) 2_665
Ti1 O1 1.8591(11) 3_565
Ti1 O2 2.0351(12) 3_565
Ti1 O2 2.0351(12) 2_665
Ti1 O2 2.0351(12) .
O1 C1 1.3457(18) .
C1 C4 1.389(2) .
C1 C2 1.411(2) .
C4 C2 1.387(2) 7_676
C4 H4 0.9300 .
C2 C4 1.387(2) 7_676
C2 C3 1.4847(19) .
C3 O2 1.2510(18) .
C3 O3 1.2753(19) .
