A Series of Lanthanide-Based Metal-Organic Frameworks: Synthesis, Structures, and Multicolor Tuning of Single Component.
Yang, Dandan; Tian, Yun; Xu, Wenlong; Cao, Xiaowei; Zheng, Shaojun; Ju, Qiang; Huang, Wei; Fang, Zhenlan; Inorganic chemistry 56 (2017) 2345–2353; doi:10.1021/acs.inorgchem.7b00074

data_4345170
_publ_section_title
;
 A Series of Lanthanide-Based Metal-Organic Frameworks: Synthesis,
 Structures, and Multicolor Tuning of Single Component.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2345
_journal_page_last               2353
_journal_paper_doi               10.1021/acs.inorgchem.7b00074
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C84 H57 O39 Tb4'
_chemical_formula_weight         2325.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.562(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6213(6)
_cell_length_b                   29.011(2)
_cell_length_c                   18.6323(11)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.26
_cell_measurement_theta_min      2.44
_cell_volume                     4131.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39050
_diffrn_reflns_theta_full        28.93
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.479
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2266
_refine_diff_density_max         3.330
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.255
_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     577
_refine_ls_number_reflns         10879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0942P)^2^+14.7651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                8120
_reflns_number_total             10879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00074_si_003.cif
_cod_data_source_block           d:\tb-201~1\a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345169--4345171.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4345170