#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215092.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_7215092
loop_
_publ_author_name
'Lin, Zhongjun'
'Zou, Ruqiang'
'Xia, Wei'
'Chen, Liangjie'
'Wang, Xidong'
'Liao, Fuhui'
'Wang, Yingxia'
'Lin, Jianhua'
'Burrell, Anthony K.'
_publ_section_title
;
 Ultrasensitive sorption behavior of isostructural lanthanide--organic
 frameworks induced by lanthanide contraction
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              21076
_journal_paper_doi               10.1039/c2jm33884j
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C27 H17 O7 Pr'
_chemical_formula_weight         594.32
_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                   16.4393(3)
_cell_length_b                   16.4393(3)
_cell_length_c                   23.7770(9)
_cell_measurement_temperature    296(2)
_cell_volume                     5564.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1063
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73752
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1764
_platon_squeeze_details
;
;
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0353
_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)+(0.0508P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3617
_reflns_number_total             4317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm33884j.txt
_cod_data_source_block           Pr-LOF-Platon
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P6122
_cod_database_code               7215092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
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
Pr1 Pr 0.91567(2) 1.0000 0.0000 0.02112(10) Uani 1 2 d S
C1 C 0.8243(3) 0.8004(3) 0.0363(2) 0.0311(12) Uani 1 1 d .
C2 C 0.7863(3) 0.6970(3) 0.0415(2) 0.0294(11) Uani 1 1 d .
C3 C 0.8315(4) 0.6604(3) 0.0746(2) 0.0276(11) Uani 1 1 d .
H3 H 0.8891 0.7012 0.0910 0.033 Uiso 1 1 calc R
C4 C 0.7928(3) 0.5669(3) 0.0829(2) 0.0295(11) Uani 1 1 d .
H4 H 0.8223 0.5445 0.1065 0.035 Uiso 1 1 calc R
C5 C 0.7069(4) 0.5024(3) 0.0559(2) 0.0322(12) Uani 1 1 d .
C6 C 0.6669(4) 0.5386(4) 0.0207(2) 0.0403(14) Uani 1 1 d .
H6 H 0.6131 0.4977 0.0008 0.048 Uiso 1 1 calc R
C7 C 0.7048(3) 0.6350(3) 0.0141(2) 0.0393(14) Uani 1 1 d .
H7 H 0.6749 0.6576 -0.0090 0.047 Uiso 1 1 calc R
C8 C 0.6579(4) 0.4014(3) 0.0697(2) 0.0322(11) Uani 1 1 d .
C9 C 0.7069(5) 0.3535(2) 0.0833 0.0330(17) Uani 1 2 d S
H9 H 0.7723 0.3861 0.0833 0.040 Uiso 1 2 calc SR
C10 C 0.5615(4) 0.3498(4) 0.0687(3) 0.0425(14) Uani 1 1 d .
H10 H 0.5284 0.3794 0.0577 0.051 Uiso 1 1 calc R
C11 C 0.5115(5) 0.2557(3) 0.0833 0.046(2) Uani 1 2 d S
C12 C 0.4053(5) 0.2027(3) 0.0833 0.041(2) Uani 1 2 d S
C13 C 0.3567(4) 0.2233(5) 0.0424(3) 0.063(2) Uani 1 1 d .
H13 H 0.3891 0.2690 0.0153 0.076 Uiso 1 1 calc R
C14 C 0.2597(4) 0.1741(5) 0.0434(3) 0.0571(17) Uani 1 1 d .
H14 H 0.2267 0.1875 0.0167 0.069 Uiso 1 1 calc R
C15 C 0.2103(5) 0.1052(2) 0.0833 0.0373(19) Uani 1 2 d S
C16 C 0.1053(5) 0.0527(2) 0.0833 0.0338(17) Uani 1 2 d S
O1 O 0.8911(2) 0.8580(2) 0.06836(14) 0.0299(7) Uani 1 1 d .
O2 O 0.7898(3) 0.8308(2) 0.0021(2) 0.0674(14) Uani 1 1 d .
O3 O 0.0652(2) 0.0709(2) 0.04446(14) 0.0411(8) Uani 1 1 d .
O1W O 0.7642(3) 1.0000 0.0000 0.0639(18) Uani 1 2 d S
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'
H H 0.0000 0.0000 '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'
Pr Pr -0.2180 2.8214 '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 Pr1 O3 75.9(2) 1_665 8_665
O3 Pr1 O1 135.65(11) 1_665 5_564
O3 Pr1 O1 73.43(11) 8_665 5_564
O3 Pr1 O1 73.43(12) 1_665 12_565
O3 Pr1 O1 135.65(11) 8_665 12_565
O1 Pr1 O1 148.36(15) 5_564 12_565
O3 Pr1 O1W 142.06(10) 1_665 .
O3 Pr1 O1W 142.06(10) 8_665 .
O1 Pr1 O1W 74.18(8) 5_564 .
O1 Pr1 O1W 74.18(8) 12_565 .
O3 Pr1 O2 127.82(12) 1_665 .
O3 Pr1 O2 79.27(15) 8_665 .
O1 Pr1 O2 76.26(13) 5_564 .
O1 Pr1 O2 95.16(15) 12_565 .
O1W Pr1 O2 74.29(10) . .
O3 Pr1 O2 79.27(15) 1_665 8_675
O3 Pr1 O2 127.82(12) 8_665 8_675
O1 Pr1 O2 95.16(15) 5_564 8_675
O1 Pr1 O2 76.26(13) 12_565 8_675
O1W Pr1 O2 74.29(10) . 8_675
O2 Pr1 O2 148.59(19) . 8_675
O3 Pr1 O1 74.16(11) 1_665 8_675
O3 Pr1 O1 80.07(11) 8_665 8_675
O1 Pr1 O1 69.64(11) 5_564 8_675
O1 Pr1 O1 120.12(10) 12_565 8_675
O1W Pr1 O1 106.40(7) . 8_675
O2 Pr1 O1 143.92(15) . 8_675
O2 Pr1 O1 49.06(12) 8_675 8_675
O3 Pr1 O1 80.07(11) 1_665 .
O3 Pr1 O1 74.16(11) 8_665 .
O1 Pr1 O1 120.12(10) 5_564 .
O1 Pr1 O1 69.64(11) 12_565 .
O1W Pr1 O1 106.40(7) . .
O2 Pr1 O1 49.06(12) . .
O2 Pr1 O1 143.92(15) 8_675 .
O1 Pr1 O1 147.20(15) 8_675 .
O3 Pr1 C1 103.87(13) 1_665 .
O3 Pr1 C1 71.72(13) 8_665 .
O1 Pr1 C1 96.03(12) 5_564 .
O1 Pr1 C1 85.43(12) 12_565 .
O1W Pr1 C1 92.68(9) . .
O2 Pr1 C1 24.07(12) . .
O2 Pr1 C1 159.79(13) 8_675 .
O1 Pr1 C1 151.16(12) 8_675 .
O1 Pr1 C1 25.53(11) . .
O3 Pr1 C1 71.72(13) 1_665 8_675
O3 Pr1 C1 103.87(13) 8_665 8_675
O1 Pr1 C1 85.43(12) 5_564 8_675
O1 Pr1 C1 96.03(12) 12_565 8_675
O1W Pr1 C1 92.68(9) . 8_675
O2 Pr1 C1 159.79(13) . 8_675
O2 Pr1 C1 24.07(12) 8_675 8_675
O1 Pr1 C1 25.53(11) 8_675 8_675
O1 Pr1 C1 151.16(12) . 8_675
C1 Pr1 C1 174.64(19) . 8_675
O2 C1 O1 119.4(4) . .
O2 C1 C2 120.0(5) . .
O1 C1 C2 120.6(4) . .
O2 C1 Pr1 56.0(3) . .
O1 C1 Pr1 65.4(2) . .
C2 C1 Pr1 166.6(4) . .
C7 C2 C3 118.3(4) . .
C7 C2 C1 120.2(5) . .
C3 C2 C1 121.5(4) . .
C4 C3 C2 121.3(5) . .
C3 C4 C5 120.5(5) . .
C6 C5 C4 117.6(4) . .
C6 C5 C8 120.9(5) . .
C4 C5 C8 121.2(5) . .
C5 C6 C7 121.6(5) . .
C2 C7 C6 120.4(5) . .
C10 C8 C9 117.5(4) . .
C10 C8 C5 120.2(5) . .
C9 C8 C5 122.3(5) . .
C8 C9 C8 121.0(6) . 12
C8 C10 C11 122.9(5) . .
C10 C11 C10 118.1(7) 12 .
C10 C11 C12 121.0(3) 12 .
C10 C11 C12 121.0(3) . .
C13 C12 C13 120.9(7) . 12
C13 C12 C11 119.5(4) . .
C13 C12 C11 119.5(4) 12 .
C14 C13 C12 118.5(6) . .
C13 C14 C15 121.5(6) . .
C14 C15 C14 119.1(7) 12 .
C14 C15 C16 120.5(4) 12 .
C14 C15 C16 120.5(4) . .
O3 C16 O3 125.9(6) . 12
O3 C16 C15 117.1(3) . .
O3 C16 C15 117.1(3) 12 .
C1 O1 Pr1 139.3(3) . 6_655
C1 O1 Pr1 89.1(3) . .
Pr1 O1 Pr1 108.15(11) 6_655 .
C1 O2 Pr1 99.9(3) . .
C16 O3 Pr1 138.4(4) . 1_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O3 2.378(3) 1_665
Pr1 O3 2.378(3) 8_665
Pr1 O1 2.478(3) 5_564
Pr1 O1 2.478(3) 12_565
Pr1 O1W 2.491(6) .
Pr1 O2 2.504(3) .
Pr1 O2 2.504(3) 8_675
Pr1 O1 2.704(3) 8_675
Pr1 O1 2.704(3) .
Pr1 C1 2.974(4) .
Pr1 C1 2.974(4) 8_675
C1 O2 1.231(6) .
C1 O1 1.282(6) .
C1 C2 1.494(6) .
C2 C7 1.376(7) .
C2 C3 1.407(7) .
C3 C4 1.351(7) .
C4 C5 1.426(7) .
C5 C6 1.371(7) .
C5 C8 1.475(6) .
C6 C7 1.391(7) .
C8 C10 1.374(7) .
C8 C9 1.418(6) .
C9 C8 1.418(6) 12
C10 C11 1.384(6) .
C11 C10 1.384(6) 12
C11 C12 1.511(10) .
C12 C13 1.404(7) .
C12 C13 1.404(7) 12
C13 C14 1.381(7) .
C14 C15 1.387(7) .
C15 C14 1.387(7) 12
C15 C16 1.494(9) .
C16 O3 1.256(4) .
C16 O3 1.256(4) 12
O1 Pr1 2.478(3) 6_655
O3 Pr1 2.378(3) 1_445
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 -0.027 0.447 0.328 2777 1713 ' '
