Lanthanide metal‒organic frameworks based on a 1,2,3-triazole-containing tricarboxylic acid ligand for luminescence sensing of metal ions and nitroaromatic compounds
Wang, Di; Sun, Libo; Hao, Chuanqing; Yan, Yan; Liang, Zhiqiang; RSC Advances 6 (2016) 57828–; doi:10.1039/C6RA06303A

data_7236209
_publ_section_title
;
 Lanthanide metal--organic frameworks based on a 1,2,3-triazole-containing
 tricarboxylic acid ligand for luminescence sensing of metal ions and
 nitroaromatic compounds
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              57828
_journal_paper_doi               10.1039/C6RA06303A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C23 H0 N5 O8 Tb'
_chemical_formula_weight         633.20
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1k8vf3
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-24 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.6491(17)
_cell_length_b                   14.9143(9)
_cell_length_c                   13.2656(7)
_cell_measurement_reflns_used    2687
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      2.37
_cell_volume                     6221.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22674
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  0.6805
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.327
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         7738
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.182
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1198P)^2^+51.0027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2234
_reflns_number_gt                5247
_reflns_number_total             7738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra06303a2.cif
_cod_data_source_block           y
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7236209