#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:01:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207705.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_7207705
loop_
_publ_author_name
'Lin, Zhongjun'
'Zou, Ruqiang'
'Liang, Jie'
'Xia, Wei'
'Xia, Dingguo'
'Wang, Yingxia'
'Lin, Jianhua'
'Hu, Tongliang'
'Chen, Qiang'
'Wang, Xidong'
'Zhao, Yusheng'
'Burrell, Anthony K.'
_publ_section_title
;
 Pore size-controlled gases and alcohols separation within
 ultramicroporous homochiral lanthanide--organic frameworks
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7813
_journal_paper_doi               10.1039/c2jm16324a
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C27 H17 Ce O7'
_chemical_formula_weight         593.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 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                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.5126(7)
_cell_length_b                   16.5126(7)
_cell_length_c                   24.5098(14)
_cell_measurement_reflns_used    7635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.35
_cell_volume                     5787.6(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14377
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.97
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.02
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       olive
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
END
;
_refine_diff_density_max         2.444
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0553
_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)+(0.0882P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                2916
_reflns_number_total             3481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm16324a.txt
_cod_data_source_block           1-squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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      P6122
_cod_database_code               7207705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
'-y, -x, -z+5/6'
'x-y, -y, -z'
'x, x-y, -z+1/6'
'y, x, -z+1/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+2/3'
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
Ce1 Ce 1.07705(4) 1.0000 1.0000 0.0219(2) Uani 1 2 d S
C1 C 0.9715(5) 0.8033(5) 0.9600(3) 0.0295(19) Uani 1 1 d .
C2 C 0.9037(6) 0.6982(6) 0.9534(3) 0.031(2) Uani 1 1 d .
C3 C 0.9267(7) 0.6381(6) 0.9798(4) 0.044(2) Uani 1 1 d .
H3 H 0.9782 0.6616 1.0029 0.053 Uiso 1 1 calc R
C4 C 0.8707(7) 0.5405(7) 0.9711(4) 0.054(3) Uani 1 1 d .
H4 H 0.8865 0.4997 0.9879 0.065 Uiso 1 1 calc R
C5 C 0.7930(6) 0.5054(6) 0.9380(3) 0.0342(19) Uani 1 1 d .
C6 C 0.7713(6) 0.5680(6) 0.9129(4) 0.037(2) Uani 1 1 d .
H6 H 0.7188 0.5446 0.8905 0.045 Uiso 1 1 calc R
C7 C 0.8267(7) 0.6662(6) 0.9204(3) 0.041(2) Uani 1 1 d .
H7 H 0.8114 0.7073 0.9035 0.049 Uiso 1 1 calc R
C8 C 0.7408(6) 0.4043(6) 0.9272(3) 0.0348(19) Uani 1 1 d .
C9 C 0.6457(5) 0.3543(5) 0.9167 0.040(3) Uani 1 2 d S
H9 H 0.6132 0.3868 0.9167 0.047 Uiso 1 2 calc SR
C10 C 0.7866(7) 0.3534(7) 0.9273(4) 0.045(2) Uani 1 1 d .
H10 H 0.8503 0.3844 0.9349 0.054 Uiso 1 1 calc R
C11 C 0.7419(5) 0.2581(5) 0.9167 0.044(3) Uani 1 2 d S
C12 C 0.7938(5) 0.2062(5) 0.9167 0.054(4) Uani 1 2 d S
C13 C 0.8623(9) 0.2243(8) 0.9556(5) 0.068(3) Uani 1 1 d .
H13 H 0.8752 0.2686 0.9826 0.081 Uiso 1 1 calc R
C14 C 0.9106(9) 0.1771(9) 0.9540(4) 0.069(3) Uani 1 1 d .
H14 H 0.9581 0.1924 0.9793 0.083 Uiso 1 1 calc R
C15 C 0.8919(4) 0.1081(4) 0.9167 0.034(3) Uani 1 2 d S
C16 C 0.9431(4) 0.0569(4) 0.9167 0.039(3) Uani 1 2 d S
O1 O 1.0323(5) 0.8303(4) 0.9959(3) 0.057(2) Uani 1 1 d .
O2 O 0.9622(4) 0.8608(4) 0.9290(2) 0.0307(13) Uani 1 1 d .
O3 O 0.9990(5) 0.0718(5) 0.9547(2) 0.0489(14) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
H H 0.0000 0.0000 '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
O3 Ce1 O3 77.6(4) 1_565 8_567
O3 Ce1 O2 72.59(19) 1_565 7_776
O3 Ce1 O2 137.96(19) 8_567 7_776
O3 Ce1 O2 137.96(19) 1_565 2_655
O3 Ce1 O2 72.59(19) 8_567 2_655
O2 Ce1 O2 146.9(2) 7_776 2_655
O3 Ce1 O1 79.2(3) 1_565 8_677
O3 Ce1 O1 126.7(2) 8_567 8_677
O2 Ce1 O1 75.82(19) 7_776 8_677
O2 Ce1 O1 95.5(2) 2_655 8_677
O3 Ce1 O1 126.7(2) 1_565 .
O3 Ce1 O1 79.2(3) 8_567 .
O2 Ce1 O1 95.5(2) 7_776 .
O2 Ce1 O1 75.82(19) 2_655 .
O1 Ce1 O1 149.5(3) 8_677 .
O3 Ce1 O2 78.8(2) 1_565 .
O3 Ce1 O2 76.75(19) 8_567 .
O2 Ce1 O2 68.99(19) 7_776 .
O2 Ce1 O2 120.87(16) 2_655 .
O1 Ce1 O2 142.7(2) 8_677 .
O1 Ce1 O2 49.29(17) . .
O3 Ce1 O2 76.75(19) 1_565 8_677
O3 Ce1 O2 78.8(2) 8_567 8_677
O2 Ce1 O2 120.87(16) 7_776 8_677
O2 Ce1 O2 68.99(19) 2_655 8_677
O1 Ce1 O2 49.29(17) 8_677 8_677
O1 Ce1 O2 142.7(2) . 8_677
O2 Ce1 O2 148.5(2) . 8_677
O3 Ce1 C1 102.7(2) 1_565 .
O3 Ce1 C1 73.6(2) 8_567 .
O2 Ce1 C1 84.68(19) 7_776 .
O2 Ce1 C1 96.6(2) 2_655 .
O1 Ce1 C1 158.93(19) 8_677 .
O1 Ce1 C1 24.2(2) . .
O2 Ce1 C1 25.5(2) . .
O2 Ce1 C1 151.77(18) 8_677 .
O3 Ce1 C1 73.6(2) 1_565 8_677
O3 Ce1 C1 102.7(2) 8_567 8_677
O2 Ce1 C1 96.6(2) 7_776 8_677
O2 Ce1 C1 84.68(19) 2_655 8_677
O1 Ce1 C1 24.2(2) 8_677 8_677
O1 Ce1 C1 158.93(19) . 8_677
O2 Ce1 C1 151.77(17) . 8_677
O2 Ce1 C1 25.5(2) 8_677 8_677
C1 Ce1 C1 175.4(3) . 8_677
O1 C1 O2 121.9(7) . .
O1 C1 C2 119.0(8) . .
O2 C1 C2 119.1(7) . .
O1 C1 Ce1 56.4(4) . .
O2 C1 Ce1 67.0(4) . .
C2 C1 Ce1 165.2(5) . .
C3 C2 C7 122.2(8) . .
C3 C2 C1 117.1(7) . .
C7 C2 C1 120.6(8) . .
C2 C3 C4 119.1(8) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 120.5(8) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 118.7(8) . .
C4 C5 C8 118.5(8) . .
C6 C5 C8 122.6(8) . .
C5 C6 C7 122.0(8) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C2 C7 C6 117.4(8) . .
C2 C7 H7 121.3 . .
C6 C7 H7 121.3 . .
C10 C8 C9 116.0(8) . .
C10 C8 C5 120.1(8) . .
C9 C8 C5 123.9(8) . .
C8 C9 C8 124.5(12) . 7_666
C8 C9 H9 117.7 . .
C8 C9 H9 117.7 7_666 .
C8 C10 C11 123.1(9) . .
C8 C10 H10 118.5 . .
C11 C10 H10 118.5 . .
C10 C11 C10 117.3(12) . 7_666
C10 C11 C12 121.4(6) . .
C10 C11 C12 121.4(6) 7_666 .
C13 C12 C13 117.6(13) . 7_666
C13 C12 C11 121.2(7) . .
C13 C12 C11 121.2(7) 7_666 .
C14 C13 C12 120.1(11) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 122.6(10) . .
C13 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C14 C15 C14 116.7(12) . 7_666
C14 C15 C16 121.6(6) . .
C14 C15 C16 121.6(6) 7_666 .
O3 C16 O3 123.9(12) . 7_666
O3 C16 C15 118.0(6) . .
O3 C16 C15 118.0(6) 7_666 .
C1 O1 Ce1 99.4(5) . .
C1 O2 Ce1 139.3(5) . 6_564
C1 O2 Ce1 87.5(4) . .
Ce1 O2 Ce1 108.86(18) 6_564 .
C16 O3 Ce1 140.4(7) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O3 2.414(6) 1_565
Ce1 O3 2.414(6) 8_567
Ce1 O2 2.511(5) 7_776
Ce1 O2 2.511(5) 2_655
Ce1 O1 2.517(6) 8_677
Ce1 O1 2.517(5) .
Ce1 O2 2.747(5) .
Ce1 O2 2.747(5) 8_677
Ce1 C1 2.981(7) .
Ce1 C1 2.981(7) 8_677
C1 O1 1.239(10) .
C1 O2 1.284(10) .
C1 C2 1.533(11) .
C2 C3 1.386(12) .
C2 C7 1.371(12) .
C3 C4 1.418(13) .
C3 H3 0.9300 .
C4 C5 1.376(12) .
C4 H4 0.9300 .
C5 C6 1.395(12) .
C5 C8 1.471(11) .
C6 C7 1.421(12) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C10 1.383(12) .
C8 C9 1.384(10) .
C9 C8 1.384(10) 7_666
C9 H9 0.9300 .
C10 C11 1.387(11) .
C10 H10 0.9300 .
C11 C10 1.387(11) 7_666
C11 C12 1.485(19) .
C12 C13 1.393(13) .
C12 C13 1.393(13) 7_666
C13 C14 1.366(14) .
C13 H13 0.9300 .
C14 C15 1.371(13) .
C14 H14 0.9300 .
C15 C14 1.371(13) 7_666
C15 C16 1.466(17) .
C16 O3 1.248(8) .
C16 O3 1.248(8) 7_666
O2 Ce1 2.511(5) 6_564
O3 Ce1 2.414(6) 1_545
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
_platon_squeeze_void_content
1 -0.035 0.433 0.828 3096 661 ' '
