#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:53:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179027 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/25/4122515.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_4122515
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         'C12 H18 O7 Sm'
_chemical_formula_sum            'C12 H18 O7 Sm'
_chemical_formula_weight         424.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                   10.9566(2)
_cell_length_b                   10.9566(2)
_cell_length_c                   21.2225(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2206.37(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12442
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0287
_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)+(0.0248P)²+1.8375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                3177
_reflns_number_total             3487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5067306_si_002.cif
_cod_data_source_block           CPM-25-Sm-L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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               4122515
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'
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
Sm1 Sm 0.22460(2) 1.19158(2) 0.83385(3) 0.02114(7) Uani 1 1 d .
O6 O -0.0220(4) 1.1343(5) 0.7963(2) 0.0432(11) Uani 1 1 d .
O7 O 0.2431(5) 1.3371(4) 0.7362(2) 0.0459(11) Uani 1 1 d .
H7A H 0.2119 1.2850 0.7055 0.069 Uiso 1 1 calc R
O3 O 0.2524(5) 0.9954(4) 0.8506(2) 0.0418(11) Uani 1 1 d .
C10 C 0.2905(6) 0.9250(6) 0.8167(3) 0.0298(13) Uani 1 1 d .
C11 C -0.0334(6) 1.0442(6) 0.7569(3) 0.0290(12) Uani 1 1 d .
C3 C 0.3568(5) 0.8502(5) 0.8505(3) 0.0295(13) Uani 1 1 d .
H3A H 0.4159 0.9134 0.8842 0.035 Uiso 1 1 calc R
C2 C 0.2470(7) 0.7134(6) 0.8823(3) 0.0426(16) Uani 1 1 d .
C8 C 0.1227(7) 0.6306(7) 0.8391(5) 0.079(3) Uani 1 1 d .
H8A H 0.0714 0.6799 0.8342 0.119 Uiso 1 1 calc R
H8B H 0.0620 0.5393 0.8570 0.119 Uiso 1 1 calc R
H8C H 0.1557 0.6200 0.7987 0.119 Uiso 1 1 calc R
C5 C 0.4176(8) 0.6716(8) 0.8305(4) 0.062(2) Uani 1 1 d .
H5A H 0.3642 0.6032 0.7980 0.075 Uiso 1 1 calc R
H5B H 0.5042 0.6699 0.8376 0.075 Uiso 1 1 calc R
C12 C -0.1671(6) 0.9604(8) 0.7204(3) 0.0473(17) Uani 1 1 d .
H12A H -0.1747 1.0194 0.6890 0.071 Uiso 1 1 calc R
H12B H -0.2462 0.9257 0.7485 0.071 Uiso 1 1 calc R
H12C H -0.1661 0.8824 0.7003 0.071 Uiso 1 1 calc R
C4 C 0.4522(7) 0.8222(7) 0.8090(4) 0.0528(19) Uani 1 1 d .
H4A H 0.5506 0.8910 0.8162 0.063 Uiso 1 1 calc R
H4B H 0.4304 0.8232 0.7647 0.063 Uiso 1 1 calc R
C7 C 0.1914(12) 0.7410(10) 0.9435(4) 0.096(4) Uani 1 1 d .
H7B H 0.1403 0.7889 0.9343 0.143 Uiso 1 1 calc R
H7C H 0.2691 0.7985 0.9709 0.143 Uiso 1 1 calc R
H7D H 0.1300 0.6529 0.9639 0.143 Uiso 1 1 calc R
C1 C 0.3321(6) 0.6345(6) 0.8910(3) 0.0291(12) Uani 1 1 d .
C9 C 0.2342(6) 0.4809(6) 0.9049(3) 0.0379(15) Uani 1 1 d .
C6 C 0.4368(8) 0.7000(8) 0.9472(4) 0.064(2) Uani 1 1 d .
H6A H 0.4887 0.6514 0.9521 0.095 Uiso 1 1 calc R
H6B H 0.3852 0.6910 0.9851 0.095 Uiso 1 1 calc R
H6C H 0.5010 0.7978 0.9388 0.095 Uiso 1 1 calc R
O1 O 0.2097(5) 0.3894(5) 0.8620(3) 0.0577(14) Uani 1 1 d .
O2 O 0.1805(5) 0.4473(5) 0.9569(2) 0.0557(14) Uani 1 1 d .
O4 O 0.2744(5) 0.9137(5) 0.7583(2) 0.0412(10) Uani 1 1 d .
O5 O 0.0685(3) 1.0202(4) 0.7490(2) 0.0290(9) 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'
Sm Sm -0.1638 3.4418 '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
O4 Sm1 O1 75.76(17) 6_665 1_565
O4 Sm1 O2 80.78(17) 6_665 5_564
O1 Sm1 O2 108.62(18) 1_565 5_564
O4 Sm1 O3 83.13(16) 6_665 .
O1 Sm1 O3 156.26(17) 1_565 .
O2 Sm1 O3 78.02(17) 5_564 .
O4 Sm1 O5 78.52(14) 6_665 6_665
O1 Sm1 O5 85.83(17) 1_565 6_665
O2 Sm1 O5 150.88(16) 5_564 6_665
O3 Sm1 O5 79.37(14) . 6_665
O4 Sm1 O5 159.56(14) 6_665 .
O1 Sm1 O5 122.23(15) 1_565 .
O2 Sm1 O5 100.22(16) 5_564 .
O3 Sm1 O5 77.19(15) . .
O5 Sm1 O5 92.37(11) 6_665 .
O4 Sm1 O7 126.37(15) 6_665 .
O1 Sm1 O7 69.46(17) 1_565 .
O2 Sm1 O7 73.53(16) 5_564 .
O3 Sm1 O7 133.44(14) . .
O5 Sm1 O7 135.55(14) 6_665 .
O5 Sm1 O7 72.62(14) . .
O4 Sm1 O6 137.77(14) 6_665 .
O1 Sm1 O6 75.72(16) 1_565 .
O2 Sm1 O6 138.18(17) 5_564 .
O3 Sm1 O6 115.13(17) . .
O5 Sm1 O6 68.97(15) 6_665 .
O5 Sm1 O6 50.61(13) . .
O7 Sm1 O6 69.40(15) . .
O4 Sm1 C11 157.49(16) 6_665 .
O1 Sm1 C11 99.06(16) 1_565 .
O2 Sm1 C11 121.25(18) 5_564 .
O3 Sm1 C11 96.32(16) . .
O5 Sm1 C11 79.27(15) 6_665 .
O5 Sm1 C11 25.60(12) . .
O7 Sm1 C11 69.43(16) . .
O6 Sm1 C11 25.02(13) . .
C11 O6 Sm1 94.5(3) . .
C10 O3 Sm1 134.9(4) . .
O4 C10 O3 123.3(5) . .
O4 C10 C3 119.8(5) . .
O3 C10 C3 116.9(5) . .
O6 C11 O5 119.8(6) . .
O6 C11 C12 120.7(5) . .
O5 C11 C12 119.5(5) . .
O6 C11 Sm1 60.5(3) . .
O5 C11 Sm1 59.3(3) . .
C12 C11 Sm1 176.1(5) . .
C4 C3 C10 113.5(5) . .
C4 C3 C2 110.0(5) . .
C10 C3 C2 112.5(5) . .
C8 C2 C7 107.8(7) . .
C8 C2 C3 110.7(6) . .
C7 C2 C3 112.1(6) . .
C8 C2 C1 110.3(5) . .
C7 C2 C1 114.4(6) . .
C3 C2 C1 101.5(5) . .
C1 C5 C4 108.7(5) . .
C3 C4 C5 102.5(5) . .
C9 C1 C5 117.6(5) . .
C9 C1 C6 108.3(5) . .
C5 C1 C6 108.0(6) . .
C9 C1 C2 110.6(5) . .
C5 C1 C2 102.1(5) . .
C6 C1 C2 110.0(5) . .
O2 C9 O1 121.8(6) . .
O2 C9 C1 118.9(6) . .
O1 C9 C1 119.4(6) . .
C9 O1 Sm1 145.7(4) . 1_545
C9 O2 Sm1 130.7(4) . 6_655
C10 O4 Sm1 148.4(4) . 5_454
C11 O5 Sm1 141.8(4) . 5_454
C11 O5 Sm1 95.1(4) . .
Sm1 O5 Sm1 115.56(12) 5_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O4 2.331(4) 6_665
Sm1 O1 2.331(4) 1_565
Sm1 O2 2.341(4) 5_564
Sm1 O3 2.344(4) .
Sm1 O5 2.442(4) 6_665
Sm1 O5 2.546(4) .
Sm1 O7 2.561(4) .
Sm1 O6 2.576(4) .
Sm1 C11 2.949(6) .
O6 C11 1.251(7) .
O3 C10 1.268(7) .
C10 O4 1.250(7) .
C10 C3 1.519(7) .
C11 O5 1.280(6) .
C11 C12 1.498(8) .
C3 C4 1.513(8) .
C3 C2 1.531(8) .
C2 C8 1.510(10) .
C2 C7 1.529(10) .
C2 C1 1.567(8) .
C5 C1 1.522(10) .
C5 C4 1.565(9) .
C1 C9 1.505(8) .
C1 C6 1.558(9) .
C9 O2 1.217(8) .
C9 O1 1.280(7) .
O1 Sm1 2.331(4) 1_545
O2 Sm1 2.341(4) 6_655
O4 Sm1 2.331(4) 5_454
O5 Sm1 2.442(4) 5_454
