#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:53:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179027 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/25/4122529.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_4122529
loop_
_publ_author_name
'Zhao, Xiang'
'Wong, Matthew'
'Mao, Chengyu'
'Trieu, Thuong Xinh'
'Zhang, Jian'
'Feng, Pingyun'
'Bu, Xianhui'
_publ_section_title
;
 Size-selective crystallization of homochiral camphorate metal-organic
 frameworks for lanthanide separation.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12572
_journal_page_last               12575
_journal_paper_doi               10.1021/ja5067306
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C11 H15 Gd0.329 O6 Y0.671'
_chemical_formula_sum            'C11 H15 Gd0.329 O6 Y0.671'
_chemical_formula_weight         353.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1718(2)
_cell_length_b                   10.9469(4)
_cell_length_c                   14.7511(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1319.57(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18400
_diffrn_reflns_theta_full        34.75
_diffrn_reflns_theta_max         34.75
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    4.634
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             697
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.833
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.074(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+1.6607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                4376
_reflns_number_total             5650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5067306_si_002.cif
_cod_data_source_block           CPM-29-GdY
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122510--4122534.cif.
;
_cod_database_code               4122529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
C9 C 0.947(2) 0.8122(18) 0.1784(11) 0.159(7) Uani 1 1 d U
H9A H 0.9954 0.7959 0.2365 0.239 Uiso 1 1 calc R
H9B H 1.0213 0.8604 0.1427 0.239 Uiso 1 1 calc R
H9C H 0.9255 0.7365 0.1478 0.239 Uiso 1 1 calc R
Y1 Y 0.92467(3) 0.70364(2) 0.49856(3) 0.02103(9) Uani 0.671(4) 1 d P
Gd1 Gd 0.92467(3) 0.70364(2) 0.49856(3) 0.02103(9) Uani 0.329(4) 1 d P
O3 O 0.8027(5) 0.7152(5) 0.3629(3) 0.0416(10) Uani 1 1 d .
O6 O 0.6459(4) 0.6819(3) 0.5585(3) 0.0316(8) Uani 1 1 d .
C7 C 0.6792(6) 0.7583(5) 0.3240(4) 0.0277(10) Uani 1 1 d .
O5 O 0.7985(5) 0.5184(4) 0.5554(4) 0.0542(13) Uani 1 1 d .
C3 C 0.6782(6) 0.7715(4) 0.2222(4) 0.0269(9) Uani 1 1 d .
H3A H 0.7355 0.6987 0.2002 0.032 Uiso 1 1 calc R
C4 C 0.5192(15) 0.763(2) 0.1837(7) 0.184(10) Uani 1 1 d U
H4A H 0.4340 0.7672 0.2294 0.220 Uiso 1 1 calc R
H4B H 0.5059 0.6889 0.1482 0.220 Uiso 1 1 calc R
C10 C 0.7691(11) 0.9854(5) 0.2498(5) 0.0455(17) Uani 1 1 d .
H10A H 0.6567 1.0109 0.2492 0.068 Uiso 1 1 calc R
H10B H 0.8372 1.0510 0.2288 0.068 Uiso 1 1 calc R
H10C H 0.8000 0.9636 0.3104 0.068 Uiso 1 1 calc R
C11 C 0.6659(7) 0.5695(6) 0.5731(5) 0.0388(13) Uani 1 1 d .
H11A H 0.5804 0.5240 0.5974 0.047 Uiso 1 1 calc R
C2 C 0.7890(7) 0.8813(6) 0.1911(4) 0.0425(13) Uani 1 1 d .
O4 O 0.5551(6) 0.7930(5) 0.3678(3) 0.0434(10) Uani 1 1 d .
C5 C 0.5249(9) 0.8951(8) 0.1149(6) 0.059(2) Uani 1 1 d .
H5A H 0.4608 0.8844 0.0601 0.071 Uiso 1 1 calc R
H5B H 0.4853 0.9662 0.1475 0.071 Uiso 1 1 calc R
C1 C 0.7113(6) 0.9062(4) 0.0931(3) 0.0242(8) Uani 1 1 d .
C8 C 0.7599(15) 0.8146(8) 0.0261(6) 0.078(3) Uani 1 1 d .
H8A H 0.8743 0.8233 0.0128 0.117 Uiso 1 1 calc R
H8B H 0.6975 0.8259 -0.0284 0.117 Uiso 1 1 calc R
H8C H 0.7396 0.7344 0.0499 0.117 Uiso 1 1 calc R
C6 C 0.7601(6) 1.0314(4) 0.0570(4) 0.0280(10) Uani 1 1 d .
O2 O 0.6469(5) 1.1000(4) 0.0289(3) 0.0413(11) Uani 1 1 d .
O1 O 0.9064(5) 1.0581(4) 0.0533(3) 0.0405(10) 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'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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 Y1 O1 90.55(18) . 3_745
O3 Y1 O4 175.41(19) . 4_566
O1 Y1 O4 91.07(18) 3_745 4_566
O3 Y1 O2 90.46(18) . 2_675
O1 Y1 O2 153.88(16) 3_745 2_675
O4 Y1 O2 86.20(18) 4_566 2_675
O3 Y1 O6 89.55(15) . 4_566
O1 Y1 O6 77.51(15) 3_745 4_566
O4 Y1 O6 86.60(16) 4_566 4_566
O2 Y1 O6 76.40(14) 2_675 4_566
O3 Y1 O5 99.61(19) . .
O1 Y1 O5 77.60(17) 3_745 .
O4 Y1 O5 84.94(19) 4_566 .
O2 Y1 O5 127.85(17) 2_675 .
O6 Y1 O5 153.51(14) 4_566 .
O3 Y1 O6 85.09(15) . .
O1 Y1 O6 128.68(14) 3_745 .
O4 Y1 O6 97.23(16) 4_566 .
O2 Y1 O6 77.40(13) 2_675 .
O6 Y1 O6 153.20(6) 4_566 .
O5 Y1 O6 53.11(14) . .
O3 Y1 C11 92.54(18) . .
O1 Y1 C11 103.08(18) 3_745 .
O4 Y1 C11 91.28(18) 4_566 .
O2 Y1 C11 102.95(17) 2_675 .
O6 Y1 C11 177.82(18) 4_566 .
O5 Y1 C11 26.40(16) . .
O6 Y1 C11 26.71(15) . .
C7 O3 Y1 142.1(4) . .
C11 O6 Gd1 132.8(4) . 4_466
C11 O6 Y1 132.8(4) . 4_466
Gd1 O6 Y1 0.000(7) 4_466 4_466
C11 O6 Y1 92.1(3) . .
Gd1 O6 Y1 122.12(16) 4_466 .
Y1 O6 Y1 122.12(16) 4_466 .
O4 C7 O3 121.7(5) . .
O4 C7 C3 118.5(5) . .
O3 C7 C3 119.8(5) . .
C11 O5 Y1 93.8(3) . .
C4 C3 C7 113.3(6) . .
C4 C3 C2 117.5(9) . .
C7 C3 C2 111.1(4) . .
C3 C4 C5 98.6(8) . .
O5 C11 O6 121.0(5) . .
O5 C11 Y1 59.8(3) . .
O6 C11 Y1 61.2(3) . .
C10 C2 C9 124.6(10) . .
C10 C2 C3 111.4(5) . .
C9 C2 C3 98.4(9) . .
C10 C2 C1 111.2(5) . .
C9 C2 C1 108.2(8) . .
C3 C2 C1 99.5(4) . .
C7 O4 Gd1 147.0(4) . 4_466
C7 O4 Y1 147.0(4) . 4_466
Gd1 O4 Y1 0.000(10) 4_466 4_466
C1 C5 C4 102.0(6) . .
C8 C1 C6 108.0(5) . .
C8 C1 C5 110.5(7) . .
C6 C1 C5 113.4(5) . .
C8 C1 C2 112.7(6) . .
C6 C1 C2 111.4(4) . .
C5 C1 C2 100.8(5) . .
O1 C6 O2 123.7(5) . .
O1 C6 C1 118.9(4) . .
O2 C6 C1 117.3(4) . .
C6 O2 Gd1 144.8(4) . 2_674
C6 O2 Y1 144.8(4) . 2_674
Gd1 O2 Y1 0.00(2) 2_674 2_674
C6 O1 Gd1 141.4(4) . 3_755
C6 O1 Y1 141.4(4) . 3_755
Gd1 O1 Y1 0.00(2) 3_755 3_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C9 C2 1.509(14) .
Y1 O3 2.239(4) .
Y1 O1 2.243(4) 3_745
Y1 O4 2.241(4) 4_566
Y1 O2 2.272(4) 2_675
Y1 O6 2.356(4) 4_566
Y1 O5 2.424(4) .
Y1 O6 2.455(3) .
Y1 C11 2.799(5) .
O3 C7 1.253(6) .
O6 C11 1.259(7) .
O6 Gd1 2.356(3) 4_466
O6 Y1 2.356(3) 4_466
C7 O4 1.262(6) .
C7 C3 1.508(8) .
O5 C11 1.248(7) .
C3 C4 1.421(12) .
C3 C2 1.573(8) .
C4 C5 1.77(2) .
C10 C2 1.440(9) .
C2 C1 1.602(8) .
O4 Gd1 2.241(4) 4_466
O4 Y1 2.241(4) 4_466
C5 C1 1.562(9) .
C1 C8 1.464(9) .
C1 C6 1.523(6) .
C6 O1 1.232(6) .
C6 O2 1.262(6) .
O2 Gd1 2.272(4) 2_674
O2 Y1 2.272(4) 2_674
O1 Gd1 2.243(4) 3_755
O1 Y1 2.243(4) 3_755
