Structural diversity of four lanthanide metal‒organic frameworks based on 2,6-naphthalenedicarboxylate: synthesis, structures and photoluminescent properties
Chatenever, Ana R. K.; Ehlke, Beatriz; Le Maguerès, Pierre; Reinheimer, Eric W.; Song, Xueling; Fei, Honghan; Oliver, Scott R. J.; CrystEngComm 23 (2021) 1388–1397; doi:10.1039/D0CE01448F

data_7241991
_publ_section_title
;
 Structural diversity of four lanthanide metal--organic frameworks based
 on 2,6-naphthalenedicarboxylate: synthesis, structures and
 photoluminescent properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1388
_journal_page_last               1397
_journal_paper_doi               10.1039/D0CE01448F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C42 H32 Eu2 N2 O14, C3 H7 N O'
_chemical_formula_sum            'C45 H39 Eu2 N3 O15'
_chemical_formula_weight         1165.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-29
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2020-09-28 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.476(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9185(3)
_cell_length_b                   21.8730(5)
_cell_length_c                   16.5342(4)
_cell_measurement_reflns_used    12687
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.2820
_cell_measurement_theta_min      2.9210
_cell_volume                     4238.51(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -48.00   8.00   0.50  140.00    --   -5.81 -57.00  30.00  112
  2  \w     -2.00  27.00   0.50  140.00    --   -5.81 -99.00 150.00   58
  3  \w    -78.00  15.00   0.50  140.00    --   -5.81 -76.00 -61.00  186
  4  \w    -14.00  37.00   0.50  140.00    --    4.24 -99.00-180.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0259923000
_diffrn_orient_matrix_UB_12      -0.0270842000
_diffrn_orient_matrix_UB_13      0.0112796000
_diffrn_orient_matrix_UB_21      0.0397167000
_diffrn_orient_matrix_UB_22      -0.0009140000
_diffrn_orient_matrix_UB_23      0.0375619000
_diffrn_orient_matrix_UB_31      -0.0374682000
_diffrn_orient_matrix_UB_32      0.0178192000
_diffrn_orient_matrix_UB_33      0.0191745000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.500
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+1.5533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6543
_reflns_number_total             8660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01448f2.cif
_cod_data_source_block           eu-2ndc-dmf
_cod_depositor_comments
'Adding full bibliography for 7241989--7241992.cif.'
_cod_database_code               7241991
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'Eu C30 H24 N O8'
_diffrn_oxdiff_ac4_digest_frames
;
018bac764b4ca6d30d7ec59ed5dd5d299900458e5ed
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C57(H57), C39(H39), C11(H11), C7(H7), C52(H52), C12(H12),
 C6(H6), C44(H44), C28(H28), C23(H23), C25(H25), C62(H62), C41(H41), C38(H38),
 C36(H36), C20(H20), C26(H26), C43(H43), C21(H21)
2.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C54(H54A,H54B,H54C), C59(H59A,H59B,H59C), C65(H65A,H65B,
 H65C), C60(H60A,H60B,H60C), C55(H55A,H55B,H55C)
;
_shelx_res_checksum              12975
_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 1.265
_oxdiff_exptl_absorpt_empirical_full_min 0.699