#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:11:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179618 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/82/4508225.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_4508225
loop_
_publ_author_name
'Hong, Keunil'
'Bak, Woojeong'
'Moon, Dohyun'
'Chun, Hyungphil'
_publ_section_title
;
 Bistable and Porous Metal--Organic Frameworks with Charge-NeutralacsNet
 Based on Heterometallic M3O(CO2)6Building Blocks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4066
_journal_paper_doi               10.1021/cg4009009
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         '[Co2Ti(O)(C8H4O5)3(H2O)3]'
_chemical_formula_sum            'C24 H18 Co2 O19 Ti'
_chemical_formula_weight         776.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           159
_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                   12.7530(18)
_cell_length_b                   12.7530(18)
_cell_length_c                   18.546(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2612.2(8)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.70001
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27876
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.9213
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' '
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(2)
_refine_ls_extinction_coef       0.087(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0646
_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)+(0.1427P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1814
_reflns_number_gt                4325
_reflns_number_total             5554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4009009_si_001.cif
_cod_data_source_block           CTOF-1e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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        2612.2(7)
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               4508225
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'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25743(14) 0.77412(13) 0.37537(8) 0.0426(3) Uani 0.67 1 d P A 1
Ti1 Ti 0.2774(4) 0.7723(5) 0.3655(2) 0.0467(9) Uani 0.33 1 d P . 2
O1 O 0.3333 0.6667 0.37318(18) 0.0461(7) Uani 1 3 d S . .
O2 O 0.3761(3) 0.8788(3) 0.45208(14) 0.0654(7) Uani 1 1 d . . .
O3 O 0.3762(3) 0.8777(3) 0.29437(15) 0.0678(7) Uani 1 1 d . . .
O4 O 0.1415(3) 0.6822(3) 0.29230(13) 0.0621(6) Uani 1 1 d . . .
O5 O 0.1413(3) 0.6817(2) 0.45386(12) 0.0617(6) Uani 1 1 d . . .
O1S O 0.2005(3) 0.8971(3) 0.3733(2) 0.0789(7) Uani 1 1 d . . .
O6A O 0.6814(11) 0.9482(11) 0.5616(5) 0.100(3) Uani 0.40 1 d P . 1
H6A H 0.6557 0.9153 0.5212 0.150 Uiso 0.40 1 calc PR . 1
O6B O 0.6841(11) 0.9460(14) 0.1830(6) 0.093(4) Uani 0.30 1 d P . 2
H6B H 0.6570 0.9081 0.2219 0.140 Uiso 0.30 1 calc PR . 2
O6C O 0.3237(15) 0.9644(16) 0.5627(6) 0.116(6) Uani 0.30 1 d P . 3
H6C H 0.3143 0.9392 0.5200 0.173 Uiso 0.30 1 calc PR . 3
C1 C 0.4725(4) 0.8903(3) 0.48110(18) 0.0579(7) Uani 1 1 d . . .
C2 C 0.5027(3) 0.9480(4) 0.5547(2) 0.0614(8) Uani 1 1 d . . .
C3 C 0.6084(4) 0.9731(4) 0.58850(19) 0.0649(9) Uani 1 1 d . . .
C4 C 0.4219(4) 0.9760(5) 0.5879(2) 0.0804(13) Uani 1 1 d . . .
C5 C 0.4733(3) 0.8907(3) 0.26514(18) 0.0585(7) Uani 1 1 d . . .
C6 C 0.5003(4) 0.9466(4) 0.1908(2) 0.0641(8) Uani 1 1 d . . .
C7 C 0.6089(4) 0.9733(4) 0.15716(19) 0.0647(8) Uani 1 1 d . . .
C8 C 0.4230(4) 0.9762(5) 0.1582(2) 0.0813(13) Uani 1 1 d . . .
H8 H 0.3529 0.9645 0.1832 0.098 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3512 0.9494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3746 0.5347 '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
O5 Co1 O2 88.07(15) . .
O5 Co1 O1S 91.35(13) . .
O2 Co1 O1S 86.67(14) . .
O5 Co1 O1 94.57(12) . .
O2 Co1 O1 90.44(12) . .
O1S Co1 O1 173.32(12) . .
O5 Co1 O4 95.79(12) . .
O2 Co1 O4 174.71(16) . .
O1S Co1 O4 89.62(14) . .
O1 Co1 O4 92.85(12) . .
O5 Co1 O3 176.94(14) . .
O2 Co1 O3 91.25(14) . .
O1S Co1 O3 85.63(13) . .
O1 Co1 O3 88.42(11) . .
O4 Co1 O3 84.71(15) . .
O1 Ti1 O3 102.49(18) . .
O1 Ti1 O4 99.9(2) . .
O3 Ti1 O4 90.7(2) . .
O1 Ti1 O2 95.2(2) . .
O3 Ti1 O2 96.1(3) . .
O4 Ti1 O2 161.7(2) . .
O1 Ti1 O5 92.9(2) . .
O3 Ti1 O5 164.5(3) . .
O4 Ti1 O5 88.59(19) . .
O2 Ti1 O5 80.33(17) . .
O1 Ti1 O1S 171.5(3) . .
O3 Ti1 O1S 84.9(2) . .
O4 Ti1 O1S 83.9(2) . .
O2 Ti1 O1S 79.85(19) . .
O5 Ti1 O1S 79.57(14) . .
O1 Ti1 Ti1 30.30(2) . 2_665
O3 Ti1 Ti1 118.80(15) . 2_665
O4 Ti1 Ti1 74.7(2) . 2_665
O2 Ti1 Ti1 115.99(16) . 2_665
O5 Ti1 Ti1 75.9(2) . 2_665
O1S Ti1 Ti1 147.5(3) . 2_665
O1 Ti1 Ti1 30.30(2) . 3_565
O3 Ti1 Ti1 78.3(2) . 3_565
O4 Ti1 Ti1 118.22(17) . 3_565
O2 Ti1 Ti1 79.86(17) . 3_565
O5 Ti1 Ti1 115.50(16) . 3_565
O1S Ti1 Ti1 152.1(3) . 3_565
Ti1 Ti1 Ti1 60.000(1) 2_665 3_565
Ti1 O1 Ti1 119.40(4) . 2_665
Ti1 O1 Ti1 119.40(4) . 3_565
Ti1 O1 Ti1 119.40(4) 2_665 3_565
Ti1 O1 Co1 115.61(18) . 3_565
Ti1 O1 Co1 124.39(18) 2_665 3_565
Ti1 O1 Co1 7.14(14) 3_565 3_565
Ti1 O1 Co1 124.38(18) . 2_665
Ti1 O1 Co1 7.14(14) 2_665 2_665
Ti1 O1 Co1 115.61(18) 3_565 2_665
Co1 O1 Co1 119.963(8) 3_565 2_665
Ti1 O1 Co1 7.14(15) . .
Ti1 O1 Co1 115.61(18) 2_665 .
Ti1 O1 Co1 124.38(18) 3_565 .
Co1 O1 Co1 119.960(8) 3_565 .
Co1 O1 Co1 119.959(8) 2_665 .
C1 O2 Co1 136.9(2) . .
C1 O2 Ti1 129.3(3) . .
Co1 O2 Ti1 8.94(11) . .
C5 O3 Ti1 131.0(3) . .
C5 O3 Co1 137.6(2) . .
Ti1 O3 Co1 7.01(17) . .
C5 O4 Ti1 127.2(3) 2_665 .
C5 O4 Co1 132.2(2) 2_665 .
Ti1 O4 Co1 9.07(10) . .
C1 O5 Co1 132.3(2) 2_665 .
C1 O5 Ti1 126.9(3) 2_665 .
Co1 O5 Ti1 5.47(16) . .
Co1 O1S Ti1 6.32(13) . .
O5 C1 O2 125.6(3) 3_565 .
O5 C1 C2 118.8(3) 3_565 .
O2 C1 C2 115.6(3) . .
C3 C2 C4 120.3(3) . .
C3 C2 C1 120.7(3) . .
C4 C2 C1 119.0(3) . .
O6A C3 C2 122.4(5) . .
O6A C3 C7 117.3(5) . 5_675
C2 C3 C7 120.3(4) . 5_675
O6C C4 C2 128.2(5) . .
O6C C4 C8 112.7(5) . 5_675
C2 C4 C8 119.1(4) . 5_675
O4 C5 O3 125.0(3) 3_565 .
O4 C5 C6 119.9(3) 3_565 .
O3 C5 C6 115.1(3) . .
C8 C6 C7 120.1(3) . .
C8 C6 C5 120.6(3) . .
C7 C6 C5 119.2(3) . .
O6B C7 C6 123.9(5) . .
O6B C7 C3 116.6(6) . 5_674
C6 C7 C3 119.4(4) . 5_674
C6 C8 C4 120.6(4) . 5_674
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.989(3) .
Co1 O2 2.019(3) .
Co1 O1S 2.031(3) .
Co1 O1 2.0355(16) .
Co1 O4 2.049(3) .
Co1 O3 2.073(3) .
Ti1 O1 1.818(5) .
Ti1 O3 1.855(5) .
Ti1 O4 2.043(5) .
Ti1 O2 2.073(5) .
Ti1 O5 2.242(4) .
Ti1 O1S 2.252(5) .
Ti1 Ti1 3.139(8) 2_665
Ti1 Ti1 3.139(8) 3_565
O1 Ti1 1.818(5) 2_665
O1 Ti1 1.818(5) 3_565
O1 Co1 2.0354(16) 3_565
O1 Co1 2.0355(16) 2_665
O2 C1 1.281(5) .
O3 C5 1.283(5) .
O4 C5 1.231(5) 2_665
O5 C1 1.232(4) 2_665
O6A C3 1.231(12) .
O6B C7 1.267(13) .
O6C C4 1.274(13) .
C1 O5 1.232(4) 3_565
C1 C2 1.506(5) .
C2 C3 1.371(5) .
C2 C4 1.392(6) .
C3 C7 1.404(4) 5_675
C4 C8 1.407(5) 5_675
C5 O4 1.232(5) 3_565
C5 C6 1.511(5) .
C6 C8 1.362(6) .
C6 C7 1.396(5) .
C7 C3 1.404(4) 5_674
C8 C4 1.407(5) 5_674
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.022 -0.017 0.075 1372.2 127.1
