#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:02:59 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/36/1553683.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_1553683
loop_
_publ_author_name
'Liu, Kang'
'Li, Xu'
'Ma, Dingxuan'
'Han, Yi'
'Li, Baiyan'
'Shi, Zhan'
'Li, Zhenjiang'
'Wang, Lei'
_publ_section_title
;
 A microporous yttrium metal--organic framework of an unusual nia topology
 for high adsorption selectivity of C2H2and CO2over CH4at room temperature
;
_journal_issue                   10
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1982
_journal_paper_doi               10.1039/C7QM00164A
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C9 H4 N2 O4 Y0.33'
_chemical_formula_sum            'C9 H4 N2 O4 Y0.33'
_chemical_formula_weight         233.78
_chemical_melting_point          ?
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-21 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.8501(18)
_cell_length_b                   12.8501(18)
_cell_length_c                   15.709(3)
_cell_measurement_reflns_used    3428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.17
_cell_volume                     2246.4(6)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21210
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
The Platon SQUEEZE procedure was applied to recover 28 electrons
per formula unit. Lattice solvent water molecules (10 electrons/H2O) were present, and the electrons recovered by SQUEEZE have been assigned as 3 water molecules per formula unit. These water molecules have been included in the formula.
;
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.2118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                3261
_reflns_number_total             3428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qm00164a2.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     P3-2c
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               1553683
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Y1 Y 0.6667 0.3333 0.03335(3) 0.01574(10) Uani 1 3 d S
C1 C 1.0563(2) 0.9396(2) -0.23005(17) 0.0240(5) Uani 1 1 d .
C2 C 1.0705(2) 0.7547(2) -0.22153(18) 0.0263(6) Uani 1 1 d .
C3 C 1.1052(2) 0.6924(2) -0.27721(17) 0.0258(5) Uani 1 1 d .
H3A H 1.1572 0.7325 -0.3221 0.031 Uiso 1 1 calc R
C4 C 1.0617(2) 0.5704(2) -0.26512(16) 0.0250(5) Uani 1 1 d .
C5 C 0.9838(2) 0.5108(2) -0.19781(17) 0.0298(6) Uani 1 1 d .
H5A H 0.9536 0.4288 -0.1905 0.036 Uiso 1 1 calc R
C6 C 0.9505(3) 0.5726(3) -0.14131(18) 0.0283(6) Uani 1 1 d .
C7 C 0.9957(3) 0.6951(2) -0.15291(18) 0.0292(6) Uani 1 1 d .
H7A H 0.9758 0.7374 -0.1145 0.035 Uiso 1 1 calc R
C8 C 0.8666(3) 0.5053(3) -0.06927(18) 0.0323(6) Uani 1 1 d .
N1 N 0.9355(2) 0.8749(2) -0.22975(16) 0.0298(5) Uani 1 1 d .
N2 N 1.11875(19) 0.88036(19) -0.23269(15) 0.0318(5) Uani 1 1 d .
H2A H 1.1947 0.9228 -0.2420 0.038 Uiso 1 1 calc R
O1 O 0.81993(19) 0.39300(19) -0.06917(13) 0.0426(6) Uani 1 1 d .
O2 O 0.8464(2) 0.5596(2) -0.01225(13) 0.0408(5) Uani 1 1 d .
C9 C 1.0954(2) 0.5001(2) -0.32528(16) 0.0235(5) Uani 1 1 d .
O3 O 1.17839(18) 0.55760(18) -0.37736(11) 0.0309(4) Uani 1 1 d .
O4 O 1.03828(19) 0.38804(18) -0.32008(15) 0.0358(5) 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'
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'
Y Y -2.7962 3.5667 '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 O3 85.52(8) 6_765 4_545
O3 Y1 O3 85.52(8) 6_765 5_565
O3 Y1 O3 85.52(8) 4_545 5_565
O3 Y1 O1 81.68(7) 6_765 .
O3 Y1 O1 139.50(8) 4_545 .
O3 Y1 O1 131.10(8) 5_565 .
O3 Y1 O1 131.10(8) 6_765 3_665
O3 Y1 O1 81.68(7) 4_545 3_665
O3 Y1 O1 139.50(8) 5_565 3_665
O1 Y1 O1 78.40(9) . 3_665
O3 Y1 O1 139.50(8) 6_765 2_655
O3 Y1 O1 131.10(8) 4_545 2_655
O3 Y1 O1 81.68(7) 5_565 2_655
O1 Y1 O1 78.40(9) . 2_655
O1 Y1 O1 78.40(9) 3_665 2_655
O3 Y1 O2 81.25(7) 6_765 3_665
O3 Y1 O2 73.83(7) 4_545 3_665
O3 Y1 O2 156.20(7) 5_565 3_665
O1 Y1 O2 66.34(7) . 3_665
O1 Y1 O2 49.85(7) 3_665 3_665
O1 Y1 O2 120.85(7) 2_655 3_665
O3 Y1 O2 73.83(7) 6_765 .
O3 Y1 O2 156.20(7) 4_545 .
O3 Y1 O2 81.25(7) 5_565 .
O1 Y1 O2 49.85(7) . .
O1 Y1 O2 120.85(7) 3_665 .
O1 Y1 O2 66.34(7) 2_655 .
O2 Y1 O2 113.49(4) 3_665 .
O3 Y1 O2 156.20(7) 6_765 2_655
O3 Y1 O2 81.25(7) 4_545 2_655
O3 Y1 O2 73.83(7) 5_565 2_655
O1 Y1 O2 120.85(7) . 2_655
O1 Y1 O2 66.34(7) 3_665 2_655
O1 Y1 O2 49.85(7) 2_655 2_655
O2 Y1 O2 113.49(4) 3_665 2_655
O2 Y1 O2 113.49(4) . 2_655
O3 Y1 C8 106.20(8) 6_765 3_665
O3 Y1 C8 79.45(8) 4_545 3_665
O3 Y1 C8 160.00(8) 5_565 3_665
O1 Y1 C8 67.75(8) . 3_665
O1 Y1 C8 25.02(8) 3_665 3_665
O1 Y1 C8 98.31(8) 2_655 3_665
O2 Y1 C8 25.16(7) 3_665 3_665
O2 Y1 C8 117.24(7) . 3_665
O2 Y1 C8 90.78(8) 2_655 3_665
O3 Y1 C8 79.45(8) 6_765 .
O3 Y1 C8 160.00(8) 4_545 .
O3 Y1 C8 106.20(8) 5_565 .
O1 Y1 C8 25.02(8) . .
O1 Y1 C8 98.31(8) 3_665 .
O1 Y1 C8 67.75(8) 2_655 .
O2 Y1 C8 90.78(8) 3_665 .
O2 Y1 C8 25.16(7) . .
O2 Y1 C8 117.24(7) 2_655 .
C8 Y1 C8 92.08(8) 3_665 .
O3 Y1 C8 160.00(8) 6_765 2_655
O3 Y1 C8 106.20(8) 4_545 2_655
O3 Y1 C8 79.45(8) 5_565 2_655
O1 Y1 C8 98.31(8) . 2_655
O1 Y1 C8 67.75(8) 3_665 2_655
O1 Y1 C8 25.02(8) 2_655 2_655
O2 Y1 C8 117.24(7) 3_665 2_655
O2 Y1 C8 90.78(8) . 2_655
O2 Y1 C8 25.16(7) 2_655 2_655
C8 Y1 C8 92.08(8) 3_665 2_655
C8 Y1 C8 92.08(8) . 2_655
N1 C1 N1 126.9(3) . 2_765
N1 C1 N2 118.5(2) . .
N1 C1 N2 114.6(2) 2_765 .
C7 C2 C3 119.9(2) . .
C7 C2 N2 120.7(2) . .
C3 C2 N2 119.3(2) . .
C4 C3 C2 119.7(2) . .
C3 C4 C5 119.9(2) . .
C3 C4 C9 121.0(2) . .
C5 C4 C9 119.1(2) . .
C4 C5 C6 120.7(2) . .
C7 C6 C5 119.3(2) . .
C7 C6 C8 121.6(3) . .
C5 C6 C8 119.2(3) . .
C6 C7 C2 120.5(2) . .
O2 C8 O1 122.1(3) . .
O2 C8 C6 120.8(3) . .
O1 C8 C6 117.1(3) . .
O2 C8 Y1 70.86(16) . .
O1 C8 Y1 52.51(14) . .
C6 C8 Y1 164.7(2) . .
C1 N1 C1 113.1(3) . 3_675
C1 N2 C2 126.1(2) . .
C8 O1 Y1 102.47(17) . .
C8 O2 Y1 83.97(18) . .
O4 C9 O3 124.0(2) . .
O4 C9 C4 118.0(2) . .
O3 C9 C4 118.0(2) . .
C9 O3 Y1 177.47(19) . 4_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O3 2.2595(19) 6_765
Y1 O3 2.2595(19) 4_545
Y1 O3 2.2595(19) 5_565
Y1 O1 2.3559(19) .
Y1 O1 2.3559(19) 3_665
Y1 O1 2.3559(19) 2_655
Y1 O2 2.754(2) 3_665
Y1 O2 2.754(2) .
Y1 O2 2.754(2) 2_655
Y1 C8 2.899(3) 3_665
Y1 C8 2.899(3) .
Y1 C8 2.899(3) 2_655
C1 N1 1.346(4) .
C1 N1 1.351(4) 2_765
C1 N2 1.355(3) .
C2 C7 1.391(4) .
C2 C3 1.401(4) .
C2 N2 1.422(3) .
C3 C4 1.388(3) .
C4 C5 1.393(3) .
C4 C9 1.513(3) .
C5 C6 1.393(4) .
C6 C7 1.390(4) .
C6 C8 1.503(4) .
C8 O2 1.239(4) .
C8 O1 1.256(4) .
N1 C1 1.351(4) 3_675
C9 O4 1.250(3) .
C9 O3 1.251(3) .
O3 Y1 2.2595(19) 4_654
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 -0.021 -0.019 -0.050 1189 170 ' '
