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#$Date: 2020-10-17 07:20:03 +0300 (Sat, 17 Oct 2020) $
#$Revision: 258448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/14/7241407.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_7241407
loop_
_publ_author_name
'Barsukova, Marina O.'
'Cherezova, Sofia V.'
'Sapianik, Aleksandr A.'
'Lundovskaya, Olga V.'
'Samsonenko, Denis G.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Lanthanide contraction effect and white-emitting luminescence in a series
 of metal--organic frameworks based on 2,5-pyrazinedicarboxylic acid
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              38252
_journal_page_last               38259
_journal_paper_doi               10.1039/D0RA08485A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C23 H33 N7 O22 Y2'
_chemical_formula_weight         937.38
_chemical_name_systematic        '[Y2(H2O)4(C6H2N2O4)3]*NMP*5H2O'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-08 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                62.174(4)
_cell_angle_beta                 86.835(3)
_cell_angle_gamma                87.582(3)
_cell_formula_units_Z            1
_cell_length_a                   6.0453(2)
_cell_length_b                   12.6860(5)
_cell_length_c                   13.2051(5)
_cell_measurement_reflns_used    3300
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      3.64
_cell_volume                     894.09(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7032
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.694
_diffrn_reflns_theta_min         3.376
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       plate
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0337P)²+0.0794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3683
_reflns_number_total             4170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra08485a2.cif
_cod_data_source_block           bmo_y_sq
_cod_original_cell_volume        894.09(6)
_cod_database_code               7241407
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.825
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.21829(5) 0.33506(2) 0.31879(2) 0.00891(9) Uani 1 1 d . . . . .
O1M O 0.4877(3) 0.32747(19) 0.44603(18) 0.0157(5) Uani 1 1 d D . . . .
H11M H 0.514(5) 0.269(2) 0.5113(13) 0.019 Uiso 1 1 d D U . . .
H12M H 0.611(3) 0.346(2) 0.407(2) 0.019 Uiso 1 1 d D U . . .
O2M O 0.1263(4) 0.21303(18) 0.23704(18) 0.0166(5) Uani 1 1 d D . . . .
H21M H 0.106(6) 0.1383(11) 0.2785(19) 0.020 Uiso 1 1 d D U . . .
H22M H 0.149(6) 0.226(2) 0.1683(10) 0.020 Uiso 1 1 d D U . . .
C11 C 0.7356(5) 0.3843(2) 0.2050(3) 0.0120(6) Uani 1 1 d . . . . .
N11 N 1.0843(4) 0.4621(2) 0.1079(2) 0.0111(5) Uani 1 1 d . . . . .
O11 O 0.5389(3) 0.35789(17) 0.20052(17) 0.0135(4) Uani 1 1 d . . . . .
C12 C 0.8745(5) 0.4416(2) 0.0949(2) 0.0112(6) Uani 1 1 d . . . . .
O12 O 0.8307(3) 0.36820(18) 0.29394(17) 0.0155(5) Uani 1 1 d . . . . .
C13 C 1.2088(5) 0.5223(3) 0.0127(2) 0.0123(6) Uani 1 1 d . . . . .
H13 H 1.356761 0.540792 0.018481 0.015 Uiso 1 1 calc R U . . .
N21 N 0.0628(4) 0.4351(2) 0.4416(2) 0.0135(5) Uani 1 1 d . . . . .
C21 C -0.0629(5) 0.3879(3) 0.5382(3) 0.0164(7) Uani 1 1 d . . . . .
H21 H -0.110499 0.308159 0.567858 0.020 Uiso 1 1 calc R U . . .
O21 O 0.3125(4) 0.53212(18) 0.24935(18) 0.0175(5) Uani 1 1 d . . . . .
O22 O 0.3361(6) 0.7026(2) 0.2570(2) 0.0563(10) Uani 1 1 d . . . . .
C22 C 0.1264(5) 0.5479(3) 0.4031(3) 0.0154(7) Uani 1 1 d . . . . .
C23 C 0.2718(6) 0.5995(3) 0.2952(3) 0.0235(8) Uani 1 1 d . . . . .
C31 C 0.0895(5) 0.0867(3) 0.5508(3) 0.0122(6) Uani 1 1 d . . . . .
N31 N 0.4166(4) 0.1141(2) 0.4287(2) 0.0113(5) Uani 1 1 d . . . . .
O31 O -0.0272(4) 0.02077(18) 0.63595(18) 0.0177(5) Uani 1 1 d . . . . .
C32 C 0.3084(5) 0.0390(3) 0.5250(2) 0.0122(6) Uani 1 1 d . . . . .
O32 O 0.0402(3) 0.19327(17) 0.48001(17) 0.0142(5) Uani 1 1 d . . . . .
C33 C 0.6107(5) 0.0737(3) 0.4038(3) 0.0139(6) Uani 1 1 d . . . . .
H33 H 0.693584 0.123750 0.336016 0.017 Uiso 1 1 calc R U . . .
O1W O -0.4270(4) 0.1433(2) 0.65491(19) 0.0217(5) Uani 1 1 d D . . . .
H11W H -0.400(5) 0.181(3) 0.693(3) 0.026 Uiso 1 1 d D U . . .
H12W H -0.307(3) 0.104(3) 0.655(3) 0.026 Uiso 1 1 d D U . . .
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
_geom_angle_publ_flag
O1M Y1 N11 142.71(8) . 1_455 ?
O1M Y1 O12 139.30(7) . 1_455 ?
O1M Y1 N21 69.68(7) . . ?
O1M Y1 N31 67.94(7) . . ?
O2M Y1 O1M 135.46(7) . . ?
O2M Y1 N11 68.20(7) . 1_455 ?
O2M Y1 O11 80.27(7) . . ?
O2M Y1 O12 76.34(7) . 1_455 ?
O2M Y1 N21 143.93(8) . . ?
O2M Y1 N31 68.78(7) . . ?
N11 Y1 N31 132.31(7) 1_455 . ?
O11 Y1 O1M 81.23(7) . . ?
O11 Y1 N11 75.22(7) . 1_455 ?
O11 Y1 O12 136.75(7) . 1_455 ?
O11 Y1 N21 135.03(8) . . ?
O11 Y1 N31 78.20(7) . . ?
O12 Y1 N11 62.47(7) 1_455 1_455 ?
O12 Y1 N21 71.21(8) 1_455 . ?
O12 Y1 N31 124.20(7) 1_455 . ?
N21 Y1 N11 108.47(7) . 1_455 ?
N21 Y1 N31 118.33(7) . . ?
O21 Y1 O1M 76.40(8) . . ?
O21 Y1 O2M 135.60(7) . . ?
O21 Y1 N11 69.97(8) . 1_455 ?
O21 Y1 O11 75.36(7) . . ?
O21 Y1 O12 97.06(8) . 1_455 ?
O21 Y1 N21 65.14(7) . . ?
O21 Y1 N31 138.17(8) . . ?
O32 Y1 O1M 85.12(8) . . ?
O32 Y1 O2M 84.02(7) . . ?
O32 Y1 N11 130.84(8) . 1_455 ?
O32 Y1 O11 140.42(7) . . ?
O32 Y1 O12 72.23(7) . 1_455 ?
O32 Y1 N21 71.56(7) . . ?
O32 Y1 O21 136.48(7) . . ?
O32 Y1 N31 62.25(7) . . ?
Y1 O1M H11M 126(2) . . ?
Y1 O1M H12M 106(2) . . ?
H11M O1M H12M 107.4(15) . . ?
Y1 O2M H21M 121.4(19) . . ?
Y1 O2M H22M 128.1(19) . . ?
H21M O2M H22M 107.6(15) . . ?
O11 C11 C12 118.4(3) . . ?
O11 C11 O12 126.2(3) . . ?
O12 C11 C12 115.4(3) . . ?
C12 N11 Y1 113.66(18) . 1_655 ?
C13 N11 Y1 127.6(2) . 1_655 ?
C13 N11 C12 117.1(3) . . ?
C11 O11 Y1 132.72(18) . . ?
N11 C12 C11 114.6(3) . . ?
N11 C12 C13 121.8(3) . 2_765 ?
C13 C12 C11 123.5(3) 2_765 . ?
C11 O12 Y1 124.27(17) . 1_655 ?
N11 C13 C12 121.0(3) . 2_765 ?
N11 C13 H13 119.5 . . ?
C12 C13 H13 119.5 2_765 . ?
C21 N21 Y1 128.77(19) . . ?
C21 N21 C22 116.9(3) . . ?
C22 N21 Y1 114.26(18) . . ?
N21 C21 H21 119.0 . . ?
N21 C21 C22 122.0(3) . 2_566 ?
C22 C21 H21 119.0 2_566 . ?
C23 O21 Y1 128.14(19) . . ?
N21 C22 C21 121.1(3) . 2_566 ?
N21 C22 C23 116.5(3) . . ?
C21 C22 C23 122.4(3) 2_566 . ?
O21 C23 C22 115.7(3) . . ?
O22 C23 O21 125.4(3) . . ?
O22 C23 C22 118.9(3) . . ?
O31 C31 C32 119.5(2) . . ?
O31 C31 O32 125.2(3) . . ?
O32 C31 C32 115.3(2) . . ?
C32 N31 Y1 113.92(17) . . ?
C32 N31 C33 116.2(2) . . ?
C33 N31 Y1 129.74(19) . . ?
N31 C32 C31 115.1(2) . . ?
N31 C32 C33 122.5(3) . 2_656 ?
C33 C32 C31 122.3(3) 2_656 . ?
C31 O32 Y1 133.19(18) . . ?
N31 C33 C32 121.3(3) . 2_656 ?
N31 C33 H33 119.4 . . ?
C32 C33 H33 119.4 2_656 . ?
H11W O1W H12W 106.4(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1M 2.371(2) . yes
Y1 O2M 2.360(2) . yes
Y1 N11 2.638(2) 1_455 yes
Y1 O11 2.3602(19) . yes
Y1 O12 2.377(2) 1_455 yes
Y1 N21 2.604(2) . yes
Y1 O21 2.310(2) . yes
Y1 N31 2.740(2) . yes
Y1 O32 2.294(2) . yes
O1M H11M 0.852(10) . ?
O1M H12M 0.857(10) . ?
O2M H21M 0.856(10) . ?
O2M H22M 0.849(10) . ?
C11 O11 1.261(3) . ?
C11 C12 1.509(4) . ?
C11 O12 1.262(4) . ?
N11 C12 1.341(4) . ?
N11 C13 1.334(4) . ?
C12 C13 1.391(4) 2_765 ?
C13 H13 0.9500 . ?
N21 C21 1.334(4) . ?
N21 C22 1.342(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(4) 2_566 ?
O21 C23 1.268(4) . ?
O22 C23 1.233(4) . ?
C22 C23 1.506(4) . ?
C31 O31 1.243(3) . ?
C31 C32 1.519(4) . ?
C31 O32 1.268(3) . ?
N31 C32 1.335(4) . ?
N31 C33 1.346(4) . ?
C32 C33 1.381(4) 2_656 ?
C33 H33 0.9500 . ?
O1W H11W 0.867(10) . ?
O1W H12W 0.866(10) . ?
