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_7229818
_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 Sm2, H2 O'
_chemical_formula_sum            'C34 H28 N2 O17 Sm2'
_chemical_formula_weight         1037.28
_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/cc1j7mt6
_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                 98.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0170(14)
_cell_length_b                   26.637(5)
_cell_length_c                   18.062(4)
_cell_measurement_reflns_used    7711
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3340.9(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 0.0000
                 XTD: 50.3639
              2theta: 29.7522
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 120.0000
                 XTD: 50.3639
              2theta: 29.7522
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 240.0000
                 XTD: 50.3639
              2theta: 29.7522
;
_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      0.002158
_diffrn_orient_matrix_UB_12      -0.030371
_diffrn_orient_matrix_UB_13      0.140745
_diffrn_orient_matrix_UB_21      -0.030312
_diffrn_orient_matrix_UB_22      0.021550
_diffrn_orient_matrix_UB_23      0.005115
_diffrn_orient_matrix_UB_31      -0.032532
_diffrn_orient_matrix_UB_32      -0.045502
_diffrn_orient_matrix_UB_33      -0.001087
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25372
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         3.032
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.568
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.868
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+100.7120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5235
_reflns_number_total             5863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01773a2.cif
_cod_data_source_block           shelxl_CCDC10
_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               7229818
_shelx_estimated_absorpt_t_max   0.536
_shelx_estimated_absorpt_t_min   0.414
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1(10) 0(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H14A,H14B} of O14, All O(H,H,H,H,H,H) groups
 At 1.5 times of:
  {H15A,H15B} of O15
3. Restrained distances
 H13B-H13A
 1.35 with sigma of 0.01
 H13B-O13 = H13A-O13
 0.85 with sigma of 0.01
 H16A-H16B
 1.35 with sigma of 0.01
 H16A-O16 = H16B-O16
 0.85 with sigma of 0.01
 H17B-H17A
 1.39 with sigma of 0.01
 H17B-O17
 0.85 with sigma of 0.01
 H17A-O17
 0.85 with sigma of 0.01
 H15A-H17B
 2.2 with sigma of 0.01
 H13A_$1-H17B
 2.2 with sigma of 0.01
 H14B-O9_$2
 2.3 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) = Uanis(C7) = Uanis(C9)
5.a Riding coordinates:
 O14(H14A,H14B), O17(H17A)
5.b Rotating group:
 O15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C22(H22), C24(H24), C29(H29), C30(H30), C31(H31),
  C34(H34)
;
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'