Synthesis, crystal structure and photoluminescence property of Eu/Tb MOFs with mixed polycarboxylate ligands
Yang, Lu; Zhang, Sheng; Qu, Xiaoni; Yang, Qi; Liu, Xiangyu; Wei, Qing; Xie, Gang; Chen, Sanping; Journal of Solid State Chemistry 231 (2015) 223–229; doi:10.1016/j.jssc.2015.08.037

data_1561730
_publ_section_title
;
 Synthesis, crystal structure and photoluminescence property of Eu/Tb MOFs
 with mixed polycarboxylate ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              223
_journal_page_last               229
_journal_paper_doi               10.1016/j.jssc.2015.08.037
_journal_volume                  231
_journal_year                    2015
_chemical_formula_sum            'C33 H22 N O11 Tb'
_chemical_formula_weight         767.44
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.459(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.931(5)
_cell_length_b                   8.8865(18)
_cell_length_c                   27.101(6)
_cell_measurement_temperature    296(2)
_cell_volume                     6047(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  .
_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  0.0959
_diffrn_reflns_av_sigmaI/netI    0.1317
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16928
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.404
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                4029
_reflns_number_total             6602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-231-223.cif
_cod_data_source_block           xb8055_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               1561730