#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:20:46 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219694 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514509.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_4514509
loop_
_publ_author_name
'Han, Lin'
'Pham, Tony'
'Zhuo, Mingjing'
'Forrest, Katherine A.'
'Suepaul, Shanelle'
'Space, Brian'
'Zaworotko, Michael J.'
'Shi, Wei'
'Chen, Yao'
'Cheng, Peng'
'Zhang, Zhenjie'
_publ_section_title
;
 Molecular Sieving and Direct Visualization of CO₂ in Binding
 Pockets of an Ultramicroporous Lanthanide Metal-Organic Framework
 Platform.
;
_journal_issue                   26
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              23192
_journal_page_last               23197
_journal_paper_doi               10.1021/acsami.9b04619
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C12 H8 La N3 O9'
_chemical_formula_sum            'C12 H La N3 O9'
_chemical_formula_weight         470.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.563(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3667(6)
_cell_length_b                   17.5030(5)
_cell_length_c                   11.4375(5)
_cell_measurement_reflns_used    2362
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.2940
_cell_measurement_theta_min      3.4820
_cell_volume                     1943.09(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2002 (Burla et al., 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7194
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74318
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'clear light cube'
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.784
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0566
_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)+(0.0295P)²+18.7553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                2664
_reflns_number_total             3523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b04619_si_002.cif
_cod_data_source_block           NKMOF-3-La
_cod_original_cell_volume        1943.09(16)
_cod_database_code               4514509
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.034) H7(0.033) H2(0.033) H5(0.031) H6(0.031) H8(0.035)
 H12(0.037) H11(0.028)
 Fixed X: H1(-0.3311) H7(-0.1594) H2(-0.5639) H5(-0.5126) H6(-0.2805) H8(-
 0.1045) H12(0.0451) H11(0.1027)
 Fixed Y: H1(-0.1307) H7(0.1952) H2(-0.1115) H5(-0.0102) H6(-0.0263)
 H8(0.3133) H12(0.0949) H11(0.2121)
 Fixed Z: H1(0.5247) H7(0.7257) H2(0.4617) H5(0.7874) H6(0.8442) H8(0.8157)
 H12(1.0463) H11(1.1429)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags_posn
La1 La 0.01641(5) 0.00377(2) 0.68773(4) 0.02135(16) Uani 1 d .
O4 O -0.1495(5) -0.0880(3) 0.7226(5) 0.0231(12) Uani 1 d .
O7 O 0.2376(6) -0.0171(3) 0.6554(5) 0.0330(14) Uani 1 d .
O6 O -0.2167(5) 0.0468(3) 0.5417(5) 0.0270(13) Uani 1 d .
N2 N -0.2842(7) -0.0793(3) 0.6883(6) 0.0230(15) Uani 1 d .
O8 O 0.0669(6) 0.1454(3) 0.6691(5) 0.0271(13) Uani 1 d .
O9 O 0.0256(5) 0.0883(3) 0.4877(5) 0.0247(13) Uani 1 d .
C1 C -0.3680(9) -0.1051(5) 0.5769(7) 0.0284(19) Uani 1 d .
H1 H -0.3311 -0.1307 0.5247 0.034 Uiso 1 calc R
C10 C 0.0365(8) 0.1471(4) 0.5537(7) 0.0216(17) Uani 1 d .
C7 C -0.1050(9) 0.1993(4) 0.8097(7) 0.0272(19) Uani 1 d .
H7 H -0.1594 0.1952 0.7257 0.033 Uiso 1 calc R
C3 C -0.5648(8) -0.0571(4) 0.6165(7) 0.0217(17) Uani 1 d .
O5 O -0.0897(6) 0.0675(3) 0.8248(5) 0.0257(13) Uani 1 d .
O2 O 0.1536(6) -0.0984(3) 0.8441(5) 0.0324(14) Uani 1 d .
N3 N -0.0574(7) 0.1356(4) 0.8778(6) 0.0234(15) Uani 1 d .
O1 O 0.2085(8) 0.0201(5) 0.9054(6) 0.063(2) Uani 1 d .
N1 N 0.2336(9) -0.0551(6) 0.9224(8) 0.054(2) Uani 1 d .
C2 C -0.5072(8) -0.0940(5) 0.5397(7) 0.0271(19) Uani 1 d .
H2 H -0.5639 -0.1115 0.4617 0.033 Uiso 1 calc R
C5 C -0.4767(8) -0.0334(5) 0.7323(7) 0.0255(18) Uani 1 d .
H5 H -0.5126 -0.0102 0.7874 0.031 Uiso 1 calc R
C4 C -0.7158(9) -0.0394(4) 0.5742(7) 0.0254(18) Uani 1 d .
C9 C 0.0052(9) 0.2759(4) 0.9905(7) 0.0236(17) Uani 1 d .
C6 C -0.3386(8) -0.0437(4) 0.7667(7) 0.0254(18) Uani 1 d .
H6 H -0.2805 -0.0263 0.8442 0.031 Uiso 1 calc R
C8 C -0.0736(9) 0.2695(4) 0.8635(8) 0.0295(19) Uani 1 d .
H8 H -0.1045 0.3133 0.8157 0.035 Uiso 1 calc R
C12 C 0.0165(9) 0.1395(5) 1.0004(7) 0.030(2) Uani 1 d .
H12 H 0.0451 0.0949 1.0463 0.037 Uiso 1 calc R
C11 C 0.0500(8) 0.2095(4) 1.0583(7) 0.0235(17) Uani 1 d .
H11 H 0.1027 0.2121 1.1429 0.028 Uiso 1 calc R
O3 O 0.3308(9) -0.0749(5) 1.0101(7) 0.080(3) Uani 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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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 La1 La1 109.43(12) . 3_556
O4 La1 O6 75.13(17) . .
O4 La1 O8 144.37(18) . .
O4 La1 O9 135.09(16) . .
O4 La1 O9 77.07(17) . 3_556
O4 La1 C10 143.35(19) . .
O4 La1 O2 71.61(18) . .
O4 La1 O1 104.9(2) . .
O4 La1 N1 88.8(2) . .
O7 La1 La1 65.67(12) . 3_556
O7 La1 O4 131.17(18) . .
O7 La1 O6 131.89(18) . .
O7 La1 O8 84.45(19) . .
O7 La1 O9 72.12(18) . 3_556
O7 La1 O9 69.57(17) . .
O7 La1 C10 79.2(2) . .
O7 La1 O2 71.73(19) . .
O7 La1 O1 73.8(2) . .
O7 La1 N1 69.0(2) . .
O6 La1 La1 67.46(13) . 3_556
O6 La1 O8 80.31(18) . .
O6 La1 O9 66.05(17) . .
O6 La1 C10 68.4(2) . .
O6 La1 O2 146.55(19) . .
O6 La1 O1 146.5(2) . .
O6 La1 N1 159.0(2) . .
O8 La1 La1 83.71(12) . 3_556
O8 La1 O9 48.90(16) . .
O8 La1 C10 24.42(18) . .
O8 La1 O2 130.65(17) . .
O8 La1 O1 82.1(2) . .
O8 La1 N1 107.1(2) . .
O9 La1 La1 34.85(11) . 3_556
O9 La1 La1 39.21(12) 3_556 3_556
O9 La1 O6 78.70(18) 3_556 .
O9 La1 O8 122.90(17) 3_556 .
O9 La1 O9 74.06(18) 3_556 .
O9 La1 C10 98.88(18) 3_556 .
O9 La1 C10 24.92(18) . .
O9 La1 O2 90.46(17) 3_556 .
O9 La1 O1 134.5(2) 3_556 .
O9 La1 N1 111.1(2) 3_556 .
O9 La1 N1 133.6(2) . .
C10 La1 La1 59.70(15) . 3_556
C10 La1 N1 125.4(2) . .
O5 La1 La1 140.32(13) . 3_556
O5 La1 O4 72.71(17) . .
O5 La1 O7 143.38(18) . .
O5 La1 O6 75.47(18) . .
O5 La1 O8 76.43(18) . .
O5 La1 O9 144.24(17) . 3_556
O5 La1 O9 115.92(17) . .
O5 La1 C10 94.2(2) . .
O5 La1 O2 97.63(19) . .
O5 La1 O1 72.9(2) . .
O5 La1 N1 87.1(2) . .
O2 La1 La1 121.09(14) . 3_556
O2 La1 O9 141.08(18) . .
O2 La1 C10 145.0(2) . .
O2 La1 O1 50.3(2) . .
O2 La1 N1 24.0(2) . .
O1 La1 La1 138.07(18) . 3_556
O1 La1 O9 119.9(2) . .
O1 La1 C10 103.3(2) . .
O1 La1 N1 26.4(2) . .
N1 La1 La1 131.91(18) . 3_556
N2 O4 La1 126.7(4) . .
C4 O7 La1 141.0(5) 1_655 .
C4 O6 La1 135.1(5) 3_456 .
O4 N2 C1 120.5(7) . .
O4 N2 C6 119.6(6) . .
C1 N2 C6 119.9(7) . .
C10 O8 La1 97.4(5) . .
La1 O9 La1 105.94(18) 3_556 .
C10 O9 La1 165.2(5) . 3_556
C10 O9 La1 87.8(4) . .
N2 C1 C2 120.5(8) . .
O8 C10 La1 58.2(4) . .
O8 C10 O9 123.6(7) . .
O8 C10 C9 117.5(7) . 4_565
O9 C10 La1 67.2(4) . .
O9 C10 C9 118.9(7) . 4_565
C9 C10 La1 162.6(6) 4_565 .
N3 C7 C8 120.2(7) . .
C2 C3 C4 121.7(7) . .
C5 C3 C2 117.5(7) . .
C5 C3 C4 120.7(7) . .
N3 O5 La1 126.7(4) . .
N1 O2 La1 98.3(5) . .
O5 N3 C7 119.7(6) . .
O5 N3 C12 118.9(6) . .
C12 N3 C7 121.3(7) . .
N1 O1 La1 94.3(5) . .
O2 N1 La1 57.7(4) . .
O2 N1 O1 116.5(8) . .
O1 N1 La1 59.3(4) . .
O3 N1 La1 172.3(8) . .
O3 N1 O2 125.5(10) . .
O3 N1 O1 117.9(9) . .
C1 C2 C3 120.8(7) . .
C6 C5 C3 120.8(8) . .
O7 C4 O6 126.4(8) 1_455 3_456
O7 C4 C3 117.2(7) 1_455 .
O6 C4 C3 116.4(7) 3_456 .
C8 C9 C10 121.2(7) . 4_566
C11 C9 C10 120.5(7) . 4_566
C11 C9 C8 118.3(7) . .
C5 C6 N2 120.4(7) . .
C7 C8 C9 120.1(7) . .
N3 C12 C11 120.2(7) . .
C12 C11 C9 119.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 La1 4.1890(8) 3_556
La1 O4 2.485(5) .
La1 O7 2.475(6) .
La1 O6 2.522(5) .
La1 O8 2.558(5) .
La1 O9 2.489(5) 3_556
La1 O9 2.754(5) .
La1 C10 2.985(8) .
La1 O5 2.475(5) .
La1 O2 2.575(5) .
La1 O1 2.600(7) .
La1 N1 3.015(9) .
O4 N2 1.320(8) .
O7 C4 1.250(10) 1_655
O6 C4 1.270(9) 3_456
N2 C1 1.343(10) .
N2 C6 1.366(10) .
O8 C10 1.245(9) .
O9 La1 2.489(5) 3_556
O9 C10 1.259(9) .
C1 C2 1.367(12) .
C10 C9 1.510(10) 4_565
C7 N3 1.351(10) .
C7 C8 1.362(11) .
C3 C2 1.384(11) .
C3 C5 1.382(11) .
C3 C4 1.500(11) .
O5 N3 1.326(8) .
O2 N1 1.241(10) .
N3 C12 1.342(10) .
O1 N1 1.344(12) .
N1 O3 1.196(10) .
C5 C6 1.357(11) .
C4 O7 1.250(10) 1_455
C4 O6 1.270(9) 3_456
C9 C10 1.510(10) 4_566
C9 C8 1.399(11) .
C9 C11 1.383(10) .
C12 C11 1.379(11) .
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 0.472 0.250 0.448 280 52 ' '
2 0.528 0.750 0.070 280 52 ' '
