#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:01:18 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133706.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_7133706
loop_
_publ_author_name
'Huang, Wenhao'
'Chen, Zhonghang'
'Cheng, Peng'
'Shi, Wei'
_publ_section_title
;
 Strong size sieving effect in a rigid oxalate-based metal-organic
 framework for selective lithium extraction.
;
_journal_issue                   83
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11972
_journal_page_last               11975
_journal_paper_doi               10.1039/d4cc04101a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '0.25(C8 H8 Eu4 O24)'
_chemical_formula_sum            'C2 H2 Eu O6'
_chemical_formula_weight         274.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2024-08-11
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-08-11 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9438(8)
_cell_length_b                   15.1693(16)
_cell_length_c                   4.8115(4)
_cell_measurement_reflns_used    513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0420
_cell_measurement_theta_min      2.8840
_cell_volume                     579.79(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  50.00   0.50    9.00    --   20.00  54.00 120.00   84
  2  ω    -71.00 -19.00   0.50    9.00    --   20.00  54.00-120.00  104
  3  ω    -74.00 -48.00   0.50    9.00    --   20.00  54.00  30.00   52
  4  ω    -20.00 107.00   0.50    9.00    --   20.00  54.00  30.00  254
  5  ω    -26.00  -1.00   0.50    9.00    --   20.00  54.00 120.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0545175000
_diffrn_orient_matrix_UB_12      -0.0109813000
_diffrn_orient_matrix_UB_13      -0.1116010000
_diffrn_orient_matrix_UB_21      -0.0697528000
_diffrn_orient_matrix_UB_22      0.0004793000
_diffrn_orient_matrix_UB_23      0.0921256000
_diffrn_orient_matrix_UB_31      -0.0123993000
_diffrn_orient_matrix_UB_32      0.0453823000
_diffrn_orient_matrix_UB_33      -0.0282743000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1116
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.685
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.139
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.690
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         375
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0279
_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)+(0.0367P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                347
_reflns_number_total             375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04101a2.cif
_cod_data_source_block           eu-c2o4
_cod_depositor_comments
'Adding full bibliography for 7133705--7133706.cif.'
_cod_database_code               7133706
_shelxl_version_number           2014-1
_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_max   0.738
_shelx_estimated_absorpt_t_min   0.412
_diffrn_oxdiff_digest_frames
;
01a8457a3e107430b9b63da250b099b343000259136
;
_diffrn_oxdiff_digest_hkl
;
01baea3b1509c09f1b84290298eba122b2f130
;
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H3_$16-H3
 1.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C007) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
4. Others
 Fixed Sof: C007(0.25) O2(0.25) H3(0.5)
5.a Rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.488
_oxdiff_exptl_absorpt_empirical_full_min 0.782
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, 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
Eu01 Eu 0.5000 0.29272(4) 1.0000 0.0136(2) Uani 1 4 d S T P . .
O003 O 0.6674(8) 0.4260(4) 1.0000 0.0346(17) Uani 1 2 d S T P . .
C004 C 0.5969(15) 0.5000 1.0000 0.023(3) Uani 1 4 d S T P . .
C007 C 0.302(2) 0.2751(10) 0.5000 0.018(3) Uani 0.5 2 d S TU P . .
O1 O 0.2500 0.2500 0.7334(12) 0.0278(14) Uani 1 2 d S T P . .
O2 O 0.4438(14) 0.3182(7) 0.5000 0.021(3) Uani 0.5 2 d S T P . .
O3 O 0.5000 0.1327(5) 1.0000 0.055(3) Uani 1 4 d S TU P . .
H3 H 0.5850 0.0992 1.1280 0.082 Uiso 0.5 1 d DGR . . . .
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'
Eu Eu -0.1578 3.6682 '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
_geom_angle_publ_flag
O003 Eu01 O003 66.7(3) 3_657 . ?
O003 Eu01 O1 77.04(12) . 3_657 ?
O003 Eu01 O1 131.76(12) . 13_557 ?
O003 Eu01 O1 77.04(12) 3_657 . ?
O003 Eu01 O1 77.04(12) 3_657 13_557 ?
O003 Eu01 O1 131.76(12) . . ?
O003 Eu01 O1 131.76(12) 3_657 15 ?
O003 Eu01 O1 131.76(12) 3_657 3_657 ?
O003 Eu01 O1 77.04(12) . 15 ?
O003 Eu01 O2 76.7(3) 3_657 . ?
O003 Eu01 O2 88.2(2) 3_657 3_657 ?
O003 Eu01 O2 88.2(2) 3_657 3_656 ?
O003 Eu01 O2 88.2(2) . . ?
O003 Eu01 O2 76.7(3) . 3_657 ?
O003 Eu01 O2 76.7(3) 3_657 1_556 ?
O003 Eu01 O2 76.7(3) . 3_656 ?
O003 Eu01 O2 88.2(2) . 1_556 ?
O003 Eu01 O2 88.2(2) 3_657 12_655 ?
O003 Eu01 O2 76.7(3) . 12_655 ?
O003 Eu01 O3 146.67(14) . . ?
O003 Eu01 O3 146.67(14) 3_657 . ?
O1 Eu01 O1 149.34(5) 13_557 15 ?
O1 Eu01 O1 63.1(2) 3_657 15 ?
O1 Eu01 O1 149.34(5) . 3_657 ?
O1 Eu01 O1 108.22(19) 3_657 13_557 ?
O1 Eu01 O1 63.1(2) . 13_557 ?
O1 Eu01 O1 108.22(19) . 15 ?
O1 Eu01 O2 52.2(3) 13_557 1_556 ?
O1 Eu01 O2 52.2(3) . . ?
O1 Eu01 O2 52.2(3) 15 3_656 ?
O1 Eu01 O2 134.1(3) 15 1_556 ?
O1 Eu01 O2 71.3(3) . 3_656 ?
O1 Eu01 O2 134.1(3) . 3_657 ?
O1 Eu01 O2 71.3(3) 3_657 1_556 ?
O1 Eu01 O2 71.3(3) 13_557 3_657 ?
O1 Eu01 O2 134.1(3) 3_657 . ?
O1 Eu01 O2 71.3(3) . 12_655 ?
O1 Eu01 O2 134.1(3) 13_557 3_656 ?
O1 Eu01 O2 113.8(3) 3_657 12_655 ?
O1 Eu01 O2 113.8(3) . 1_556 ?
O1 Eu01 O2 134.1(3) 13_557 12_655 ?
O1 Eu01 O2 52.2(3) 15 12_655 ?
O1 Eu01 O2 52.2(3) 3_657 3_657 ?
O1 Eu01 O2 113.8(3) 13_557 . ?
O1 Eu01 O2 113.8(3) 15 3_657 ?
O1 Eu01 O2 71.3(3) 15 . ?
O1 Eu01 O2 113.8(3) 3_657 3_656 ?
O2 Eu01 O2 20.8(5) . 3_656 ?
O2 Eu01 O2 152.4(5) 12_655 3_657 ?
O2 Eu01 O2 162.1(5) . 3_657 ?
O2 Eu01 O2 162.1(5) 1_556 3_656 ?
O2 Eu01 O2 152.4(5) . 1_556 ?
O2 Eu01 O2 0.0(5) 12_655 3_656 ?
O2 Eu01 O2 20.8(5) 1_556 3_657 ?
O2 Eu01 O2 152.4(5) 3_656 3_657 ?
O2 Eu01 O2 162.1(5) 1_556 12_655 ?
O2 Eu01 O2 20.8(5) . 12_655 ?
O3 Eu01 O1 74.67(2) . 15 ?
O3 Eu01 O1 74.67(2) . 3_657 ?
O3 Eu01 O1 74.67(2) . 13_557 ?
O3 Eu01 O1 74.67(2) . . ?
O3 Eu01 O2 99.0(2) . 3_656 ?
O3 Eu01 O2 99.0(2) . 12_655 ?
O3 Eu01 O2 99.0(2) . 3_657 ?
O3 Eu01 O2 99.0(3) . 1_556 ?
O3 Eu01 O2 99.0(3) . . ?
C004 O003 Eu01 120.2(6) 4_567 . ?
C004 O003 Eu01 120.2(6) 11_565 . ?
C004 O003 Eu01 120.2(6) . . ?
C004 O003 Eu01 120.2(6) 10_557 . ?
C004 O003 C004 0.0(10) 4_567 11_565 ?
C004 O003 C004 0.0(10) 4_567 . ?
C004 O003 C004 0.0(10) 10_557 11_565 ?
C004 O003 C004 0.0(10) . 11_565 ?
C004 O003 C004 0.0(10) 10_557 4_567 ?
C004 O003 C004 0.0(10) 10_557 . ?
O003 C004 Eu01 40.3(4) 11_565 9_667 ?
O003 C004 Eu01 167.3(7) . 9_667 ?
O003 C004 O003 127.0(11) 11_565 . ?
O003 C004 C004 116.5(5) 11_565 9_667 ?
O003 C004 C004 116.5(5) 11_565 12_655 ?
O003 C004 C004 116.5(6) . 3_657 ?
O003 C004 C004 116.5(6) . 9_667 ?
O003 C004 C004 116.5(5) 11_565 2_665 ?
O003 C004 C004 116.5(6) . 2_665 ?
O003 C004 C004 116.5(6) . 12_655 ?
O003 C004 C004 116.5(5) 11_565 3_657 ?
C004 C004 Eu01 76.2(2) 9_667 9_667 ?
C004 C004 Eu01 76.2(2) 3_657 9_667 ?
C004 C004 Eu01 76.2(2) 12_655 9_667 ?
C004 C004 Eu01 0(10) 10_557 9_667 ?
C004 C004 Eu01 76.2(2) 2_665 9_667 ?
C004 C004 Eu01 0(10) 4_567 9_667 ?
C004 C004 Eu01 0(10) 11_565 9_667 ?
C004 C004 O003 0(10) 4_567 . ?
C004 C004 O003 0(10) 11_565 11_565 ?
C004 C004 O003 0(10) 11_565 . ?
C004 C004 O003 0(10) 10_557 11_565 ?
C004 C004 O003 0(10) 4_567 11_565 ?
C004 C004 O003 0(10) 10_557 . ?
C004 C004 C004 0(10) 10_557 12_655 ?
C004 C004 C004 0(10) 4_567 11_565 ?
C004 C004 C004 0(10) 11_565 2_665 ?
C004 C004 C004 0(10) 4_567 12_655 ?
C004 C004 C004 0.000(1) 2_665 9_667 ?
C004 C004 C004 0.000(1) 12_655 2_665 ?
C004 C004 C004 0(10) 11_565 3_657 ?
C004 C004 C004 0.000(1) 3_657 2_665 ?
C004 C004 C004 0(10) 10_557 2_665 ?
C004 C004 C004 0(10) 10_557 9_667 ?
C004 C004 C004 0(10) 10_557 4_567 ?
C004 C004 C004 0(10) 4_567 9_667 ?
C004 C004 C004 0(10) 4_567 3_657 ?
C004 C004 C004 0(10) 11_565 9_667 ?
C004 C004 C004 0(10) 10_557 11_565 ?
C004 C004 C004 0(10) 11_565 12_655 ?
C004 C004 C004 0.000(1) 12_655 3_657 ?
C004 C004 C004 0.000(1) 12_655 9_667 ?
C004 C004 C004 0(10) 4_567 2_665 ?
C004 C004 C004 0.000(1) 3_657 9_667 ?
C004 C004 C004 0(10) 10_557 3_657 ?
C007 C007 Eu01 0(8) 10_556 1_554 ?
C007 C007 O1 0(10) 10_556 . ?
C007 C007 O1 0(10) 10_556 13_556 ?
C007 C007 O2 0(10) 10_556 . ?
O1 C007 Eu01 57.4(4) 13_556 1_554 ?
O1 C007 Eu01 162.2(10) . 1_554 ?
O1 C007 O1 126.9(13) 13_556 . ?
O1 C007 O2 115.9(7) . . ?
O1 C007 O2 115.9(7) 13_556 . ?
O2 C007 Eu01 58.8(3) . 1_554 ?
Eu01 O1 Eu01 0.00(2) 6 15_455 ?
Eu01 O1 Eu01 116.9(2) . 6 ?
Eu01 O1 Eu01 0.00(2) 8_457 6 ?
Eu01 O1 Eu01 0.00(2) 8_457 15_455 ?
Eu01 O1 Eu01 116.9(2) . 15_455 ?
Eu01 O1 Eu01 116.9(2) . 8_457 ?
C007 O1 Eu01 144.5(7) 13_556 . ?
C007 O1 Eu01 97.0(7) . . ?
C007 O1 Eu01 144.5(7) . 15_455 ?
C007 O1 Eu01 144.5(7) . 8_457 ?
C007 O1 Eu01 97.0(7) 6 15_455 ?
C007 O1 Eu01 144.5(7) 6 . ?
C007 O1 Eu01 97.0(7) 6 8_457 ?
C007 O1 Eu01 97.0(7) 13_556 6 ?
C007 O1 Eu01 97.0(7) 13_556 15_455 ?
C007 O1 Eu01 97.0(7) 6 6 ?
C007 O1 Eu01 144.5(7) 10_556 15_455 ?
C007 O1 Eu01 144.5(7) 10_556 6 ?
C007 O1 Eu01 97.0(7) 13_556 8_457 ?
C007 O1 Eu01 144.5(7) . 6 ?
C007 O1 Eu01 97.0(7) 10_556 . ?
C007 O1 Eu01 144.5(7) 10_556 8_457 ?
C007 O1 C007 53.1(13) 13_556 . ?
C007 O1 C007 53.1(13) 6 10_556 ?
C007 O1 C007 0.0(19) 13_556 6 ?
C007 O1 C007 53.1(13) 6 . ?
C007 O1 C007 0.0(13) 10_556 . ?
C007 O1 C007 53.1(13) 13_556 10_556 ?
Eu01 O2 Eu01 152.4(5) . 1_554 ?
C007 O2 Eu01 94.5(3) . 1_554 ?
C007 O2 Eu01 94.5(3) 10_556 . ?
C007 O2 Eu01 94.5(3) 10_556 1_554 ?
C007 O2 Eu01 94.5(3) . . ?
C007 O2 C007 0.0(14) 10_556 . ?
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
Eu01 O003 2.420(6) 3_657 ?
Eu01 O003 2.420(6) . ?
Eu01 O1 2.451(3) 15 ?
Eu01 O1 2.451(3) 3_657 ?
Eu01 O1 2.451(3) . ?
Eu01 O1 2.451(3) 13_557 ?
Eu01 O2 2.477(3) . ?
Eu01 O2 2.477(3) 12_655 ?
Eu01 O2 2.477(3) 3_656 ?
Eu01 O2 2.477(3) 1_556 ?
Eu01 O2 2.477(3) 3_657 ?
Eu01 O3 2.427(8) . ?
O003 C004 1.254(8) 11_565 ?
O003 C004 1.254(8) 10_557 ?
O003 C004 1.254(8) 4_567 ?
O003 C004 1.254(8) . ?
C004 Eu01 3.237(3) 9_667 ?
C004 O003 1.254(8) 11_565 ?
C004 C004 1.54(2) 2_665 ?
C004 C004 1.54(2) 3_657 ?
C004 C004 1.54(2) 9_667 ?
C004 C004 0.00000(6) 10_557 ?
C004 C004 1.54(2) 12_655 ?
C004 C004 0.00000(6) 4_567 ?
C004 C004 0.00000(6) 11_565 ?
C007 Eu01 2.887(9) 1_554 ?
C007 C007 0.00000(4) 10_556 ?
C007 O1 1.255(8) 13_556 ?
C007 O1 1.255(8) . ?
C007 O2 1.30(2) . ?
O1 Eu01 2.451(3) 15_455 ?
O1 Eu01 2.451(3) 6 ?
O1 Eu01 2.451(3) 8_457 ?
O1 C007 1.255(8) 10_556 ?
O1 C007 1.255(8) 13_556 ?
O1 C007 1.255(8) 6 ?
O2 Eu01 2.477(3) 1_554 ?
O2 C007 1.30(2) 10_556 ?
