#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:53:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179027 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/25/4122514.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_4122514
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         424.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                   10.955(0)
_cell_length_b                   10.955(0)
_cell_length_c                   21.2260(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2206.09(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14330
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    4.019
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4202
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0281
_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)+(0.0298P)²+0.2143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                3825
_reflns_number_total             4202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5067306_si_002.cif
_cod_data_source_block           CPM-25-Sm-D
_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_original_cell_volume        2206.09(4)
_cod_database_code               4122514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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 0.96698(2) 1.19157(2) 0.017710(19) 0.02067(6) Uani 1 1 d .
O3 O 0.7424(4) 0.9945(4) 0.03415(18) 0.0397(9) Uani 1 1 d .
O1W O 1.0936(4) 1.3371(4) -0.08014(18) 0.0451(10) Uani 1 1 d .
H1WA H 1.0726 1.2849 -0.1108 0.068 Uiso 1 1 calc R
C10 C 0.6344(5) 0.9256(4) 0.0006(2) 0.0267(9) Uani 1 1 d .
C3 C 0.4936(5) 0.8506(5) 0.0342(2) 0.0299(10) Uani 1 1 d .
H3A H 0.4978 0.9142 0.0677 0.036 Uiso 1 1 calc R
C9 C 0.5089(7) 0.6312(6) 0.0240(5) 0.081(3) Uani 1 1 d .
H9A H 0.6097 0.6809 0.0196 0.121 Uiso 1 1 calc R
H9B H 0.4663 0.6204 -0.0167 0.121 Uiso 1 1 calc R
H9C H 0.4783 0.5400 0.0420 0.121 Uiso 1 1 calc R
C2 C 0.4656(5) 0.7138(6) 0.0667(3) 0.0395(12) Uani 1 1 d .
O6 O 0.9516(3) 1.0201(4) -0.06671(18) 0.0284(7) Uani 1 1 d .
C11 C 1.0775(4) 1.0437(5) -0.0589(2) 0.0275(10) Uani 1 1 d .
C12 C 1.1265(7) 0.9596(7) -0.0956(3) 0.0481(15) Uani 1 1 d .
H12A H 1.1978 1.0199 -0.1250 0.072 Uiso 1 1 calc R
H12B H 1.0483 0.8857 -0.1180 0.072 Uiso 1 1 calc R
H12C H 1.1648 0.9191 -0.0672 0.072 Uiso 1 1 calc R
C5 C 0.2549(6) 0.6715(7) 0.0141(4) 0.0621(18) Uani 1 1 d .
H5A H 0.1657 0.6685 0.0206 0.075 Uiso 1 1 calc R
H5B H 0.2418 0.6036 -0.0183 0.075 Uiso 1 1 calc R
C4 C 0.3692(6) 0.8216(7) -0.0067(4) 0.0570(18) Uani 1 1 d .
H4A H 0.3916 0.8236 -0.0510 0.068 Uiso 1 1 calc R
H4B H 0.3388 0.8897 0.0010 0.068 Uiso 1 1 calc R
C8 C 0.5500(8) 0.7408(9) 0.1281(4) 0.085(3) Uani 1 1 d .
H8A H 0.6489 0.7895 0.1187 0.128 Uiso 1 1 calc R
H8B H 0.5241 0.6525 0.1481 0.128 Uiso 1 1 calc R
H8C H 0.5295 0.7974 0.1559 0.128 Uiso 1 1 calc R
O5 O 1.1554(4) 1.1337(4) -0.01993(19) 0.0409(9) Uani 1 1 d .
O4 O 0.6389(4) 0.9135(4) -0.05765(18) 0.0420(9) Uani 1 1 d .
O1 O 0.2666(5) 0.4480(4) 0.1410(2) 0.0548(12) Uani 1 1 d .
C6 C 0.2457(5) 0.4806(5) 0.0886(3) 0.0356(12) Uani 1 1 d .
C1 C 0.3024(4) 0.6354(5) 0.0748(2) 0.0294(10) Uani 1 1 d .
C7 C 0.2627(9) 0.6989(7) 0.1309(4) 0.067(2) Uani 1 1 d .
H7A H 0.1620 0.6502 0.1356 0.101 Uiso 1 1 calc R
H7B H 0.2966 0.7970 0.1232 0.101 Uiso 1 1 calc R
H7C H 0.3047 0.6887 0.1688 0.101 Uiso 1 1 calc R
O2 O 0.1801(4) 0.3904(4) 0.0458(2) 0.0560(12) 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 O2 75.76(15) 5_565 1_665
O4 Sm1 O1 80.62(15) 5_565 6_664
O2 Sm1 O1 108.54(16) 1_665 6_664
O4 Sm1 O3 83.29(14) 5_565 .
O2 Sm1 O3 156.51(15) 1_665 .
O1 Sm1 O3 77.84(15) 6_664 .
O4 Sm1 O6 78.31(13) 5_565 5_565
O2 Sm1 O6 85.97(15) 1_665 5_565
O1 Sm1 O6 150.51(14) 6_664 5_565
O3 Sm1 O6 79.40(13) . 5_565
O4 Sm1 O6 159.40(13) 5_565 .
O2 Sm1 O6 122.35(13) 1_665 .
O1 Sm1 O6 100.40(14) 6_664 .
O3 Sm1 O6 76.90(13) . .
O6 Sm1 O6 92.41(9) 5_565 .
O4 Sm1 O1W 126.38(13) 5_565 .
O2 Sm1 O1W 69.46(15) 1_665 .
O1 Sm1 O1W 73.61(14) 6_664 .
O3 Sm1 O1W 133.16(13) . .
O6 Sm1 O1W 135.84(13) 5_565 .
O6 Sm1 O1W 72.77(12) . .
O4 Sm1 O5 137.93(13) 5_565 .
O2 Sm1 O5 76.00(14) 1_665 .
O1 Sm1 O5 138.31(15) 6_664 .
O3 Sm1 O5 114.86(14) . .
O6 Sm1 O5 69.18(13) 5_565 .
O6 Sm1 O5 50.43(11) . .
O1W Sm1 O5 69.53(14) . .
O4 Sm1 C11 157.35(13) 5_565 .
O2 Sm1 C11 99.17(14) 1_665 .
O1 Sm1 C11 121.51(15) 6_664 .
O3 Sm1 C11 96.09(14) . .
O6 Sm1 C11 79.33(13) 5_565 .
O6 Sm1 C11 25.63(10) . .
O1W Sm1 C11 69.63(14) . .
O5 Sm1 C11 24.81(11) . .
C10 O3 Sm1 134.9(3) . .
O4 C10 O3 123.3(4) . .
O4 C10 C3 119.6(4) . .
O3 C10 C3 117.1(4) . .
C4 C3 C10 114.2(4) . .
C4 C3 C2 109.5(4) . .
C10 C3 C2 113.1(4) . .
C9 C2 C8 106.5(6) . .
C9 C2 C3 110.2(5) . .
C8 C2 C3 112.7(5) . .
C9 C2 C1 110.7(5) . .
C8 C2 C1 115.2(5) . .
C3 C2 C1 101.6(4) . .
C11 O6 Sm1 141.4(3) . 6_654
C11 O6 Sm1 95.3(3) . .
Sm1 O6 Sm1 115.59(11) 6_654 .
O5 C11 O6 119.3(5) . .
O5 C11 C12 121.4(4) . .
O6 C11 C12 119.4(4) . .
O5 C11 Sm1 60.3(3) . .
O6 C11 Sm1 59.0(3) . .
C12 C11 Sm1 176.1(4) . .
C1 C5 C4 108.5(5) . .
C3 C4 C5 103.0(5) . .
C11 O5 Sm1 94.9(3) . .
C10 O4 Sm1 148.2(3) . 6_654
C6 O1 Sm1 130.0(4) . 5_455
O1 C6 O2 122.6(5) . .
O1 C6 C1 118.0(5) . .
O2 C6 C1 119.3(5) . .
C5 C1 C6 117.0(5) . .
C5 C1 C7 109.1(5) . .
C6 C1 C7 107.8(4) . .
C5 C1 C2 102.2(4) . .
C6 C1 C2 110.7(4) . .
C7 C1 C2 109.9(5) . .
C6 O2 Sm1 145.2(4) . 1_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O4 2.336(4) 5_565
Sm1 O2 2.337(4) 1_665
Sm1 O1 2.346(4) 6_664
Sm1 O3 2.350(3) .
Sm1 O6 2.447(3) 5_565
Sm1 O6 2.540(3) .
Sm1 O1W 2.563(4) .
Sm1 O5 2.571(3) .
Sm1 C11 2.949(5) .
O3 C10 1.258(6) .
C10 O4 1.247(6) .
C10 C3 1.516(6) .
C3 C4 1.510(7) .
C3 C2 1.535(7) .
C9 C2 1.515(9) .
C2 C8 1.539(9) .
C2 C1 1.558(6) .
O6 C11 1.281(5) .
O6 Sm1 2.447(3) 6_654
C11 O5 1.242(6) .
C11 C12 1.495(7) .
C5 C1 1.515(8) .
C5 C4 1.552(9) .
O4 Sm1 2.336(4) 6_654
O1 C6 1.224(7) .
O1 Sm1 2.346(4) 5_455
C6 O2 1.268(6) .
C6 C1 1.515(7) .
C1 C7 1.546(8) .
O2 Sm1 2.337(4) 1_445
