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_7229815
_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 Gd2 N2 O16, H2 O'
_chemical_formula_sum            'C34 H27 Gd2 N2 O17'
_chemical_formula_weight         1050.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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
;
2017-03-23 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                91.02(3)
_cell_angle_beta                 98.04(3)
_cell_angle_gamma                102.72(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9800(14)
_cell_length_b                   13.540(3)
_cell_length_c                   17.990(4)
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1640.1(7)
_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  'XH (Sheldrick, 2008)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 17.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 0.0000
                 XTD: 50.1390
              2theta: 29.8560
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 17.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 120.0000
                 XTD: 50.1390
              2theta: 29.8560
scan:
    Number of images: 180
               Slice: -60.0000 - 120.0000
         Image width: 1.0000
            Exp time: 17.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 240.0000
                 XTD: 50.1390
              2theta: 29.8560
;
_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      0.017085
_diffrn_orient_matrix_UB_12      0.147264
_diffrn_orient_matrix_UB_13      0.005734
_diffrn_orient_matrix_UB_21      -0.057307
_diffrn_orient_matrix_UB_22      0.022093
_diffrn_orient_matrix_UB_23      0.044394
_diffrn_orient_matrix_UB_31      0.032676
_diffrn_orient_matrix_UB_32      0.002785
_diffrn_orient_matrix_UB_33      0.045628
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17085
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.097
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                6084
_reflns_number_total             7524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01773a2.cif
_cod_data_source_block           shelxl_CCDC7
_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_original_cell_volume        1640.1(6)
_cod_database_code               7229815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H32B-O32
 0.85 with sigma of 0.001
 O32-H32A
 0.85 with sigma of 0.001
 H32B-H32A
 1.39 with sigma of 0.001
 H24B-O24
 0.85 with sigma of 0.01
 O24-H24A
 0.85 with sigma of 0.01
 H24A-H24B
 1.39 with sigma of 0.01
 H17B-O17
 0.85 with sigma of 0.01
 O17-H17A
 0.85 with sigma of 0.01
 H17A-H17B
 1.39 with sigma of 0.01
 H4A-O4
 0.85 with sigma of 0.01
 O4-H4B
 0.85 with sigma of 0.01
 H4B-H4A
 1.39 with sigma of 0.01
3.a Fixed occupancy and ADP/Uiso:
 H24B, H32A, H32B
3.b Riding coordinates:
 O17(H17A), O24(H24A)
3.c Rotating group:
 O3(H3A,H3B)
3.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C15(H15), C20(H20), C21(H21), C33(H33), C37(H37), C39(H39),
 C40(H40), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C52(H52), C53(H53)
;
_olex2_submission_special_instructions 'No special instructions were received'