Series of 3D lanthanide MOFs derived from saddle-like alicyclic tetracarboxylate ligands: synthesis, characterization and structure‒photoluminescence correlations
Wang, Jia-Yin; Shi, Yang; Tao, Dong-Liang; Bo, Qi-Bing; CrystEngComm 21 (2019) 6591–; doi:10.1039/C9CE01337G

data_7234019
_publ_section_title
;
 Series of 3D lanthanide MOFs derived from saddle-like alicyclic
 tetracarboxylate ligands: synthesis, characterization and
 structure--photoluminescence correlations
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6591
_journal_paper_doi               10.1039/C9CE01337G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C8 H4 Na O9 Pr'
_chemical_formula_sum            'C8 H6 Na O9 Pr'
_chemical_formula_weight         410.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-09-17 deposited with the CCDC.    2019-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0013(3)
_cell_length_b                   9.0019(3)
_cell_length_c                   14.3067(5)
_cell_measurement_reflns_used    3504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8110
_cell_measurement_theta_min      3.5910
_cell_volume                     1030.47(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -1.00   83.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -       15.7007   57.0000 -120.0000 84

  2 omega  -25.00   22.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  -99.0000   60.0000 47

  3 omega  -57.00   -7.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  -19.0000  -90.0000 50

  4 omega  -23.00   27.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -99.0000   30.0000 50

  5 omega  -52.00   42.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -77.0000  -60.0000 94

  6 omega  -52.00  -25.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -57.0000   90.0000 27

  7 omega  -74.00  -67.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -      -16.7944  131.0000  121.2604 7
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0457268000
_diffrn_orient_matrix_UB_12      -0.0074275000
_diffrn_orient_matrix_UB_13      -0.0422797000
_diffrn_orient_matrix_UB_21      0.0751317000
_diffrn_orient_matrix_UB_22      0.0160281000
_diffrn_orient_matrix_UB_23      0.0242897000
_diffrn_orient_matrix_UB_31      0.0112196000
_diffrn_orient_matrix_UB_32      -0.0767375000
_diffrn_orient_matrix_UB_33      0.0090911000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7445
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.407
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.643
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0217
_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/[\s^2^(Fo^2^)+(0.0076P)^2^+1.0670P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0462
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1985
_reflns_number_total             2103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01337g2.cif
_cod_data_source_block           Pr-Na
_cod_depositor_comments
'Adding full bibliography for 7234018--7234025.cif.'
_cod_original_cell_volume        1030.45(6)
_cod_database_code               7234019
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O Pr'
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.03(3) -0.03(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C2(H2), C7(H7)
;
_shelx_res_checksum              98730
_olex2_submission_special_instructions 'No special instructions were received'