2D and 3D lanthanide metal‒organic frameworks constructed from three benzenedicarboxylate ligands: synthesis, structure and luminescent properties
You, Li-Xin; Zhao, Bai-Bei; Liu, Hui-Jie; Wang, Shu-Ju; Xiong, Gang; He, Yong-Ke; Ding, Fu; Joos, Jonas J.; Smet, Philippe F.; Sun, Ya-Guang; CrystEngComm 20 (2018) 615–; doi:10.1039/C7CE01773A

data_7229811
_publ_section_title
;
 2D and 3D lanthanide metal--organic frameworks constructed from three
 benzenedicarboxylate ligands: synthesis, structure and luminescent
 properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              615
_journal_paper_doi               10.1039/C7CE01773A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C34 H26 N2 O16 Tb2, H2 O'
_chemical_formula_sum            'C34 H28 N2 O17 Tb2'
_chemical_formula_weight         1054.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/cc1j7mw8
_audit_creation_date             2017-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2015-06-18 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9650(14)
_cell_length_b                   26.433(5)
_cell_length_c                   17.879(4)
_cell_measurement_reflns_used    7740
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3260.4(12)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 0.0000
                 XTD: 50.1407
              2theta: 29.8659
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 120.0000
                 XTD: 50.1407
              2theta: 29.8659
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 240.0000
                 XTD: 50.1407
              2theta: 29.8659
;
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.048042
_diffrn_orient_matrix_UB_12      -0.009369
_diffrn_orient_matrix_UB_13      0.136426
_diffrn_orient_matrix_UB_21      -0.034893
_diffrn_orient_matrix_UB_22      -0.008785
_diffrn_orient_matrix_UB_23      0.011684
_diffrn_orient_matrix_UB_31      0.013681
_diffrn_orient_matrix_UB_32      -0.054785
_diffrn_orient_matrix_UB_33      -0.000332
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32602
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         3.052
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.392
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.493
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7476
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+6.6295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6400
_reflns_number_total             7476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01773a2.cif
_cod_data_source_block           shelxl_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229803--7229819.cif.
;
_cod_database_code               7229811
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H7A of O7, H8A of O8, {H1A,H1B} of O1
 At 1.5 times of:
  All H(H) groups, H17A of O17, H7B of O7, {H2A,H2B} of O2
2. Restrained distances
 H7B-H7A
 1.39 with sigma of 0.01
 H7A-H7B
 1.39 with sigma of 0.01
 O7-H7B
 0.85 with sigma of 0.01
 H7A-O7
 0.85 with sigma of 0.01
 H17A-H2A_$1
 2.2 with sigma of 0.01
 H31_$2-H2B
 2.2 with sigma of 0.01
 H2B-O2
 0.85 with sigma of 0.01
 H2A-H2B
 1.39 with sigma of 0.01
 H2A-Tb2
 2.9 with sigma of 0.01
 H7B-H29_$3
 2.2 with sigma of 0.01
3.a Riding coordinates:
 O7(H7A), O1(H1A,H1B), O8(H8A), O17(H17A)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C7(H7), C16(H16), C10(H10), C34(H34), C4(H4), C29(H29), C30(H30),
 C24(H24), C25(H25), C12(H12), C23(H23), C26(H26), C19(H19), C1(H1), C3(H3),
 C2(H2), C31(H31)
;
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'