Erbium(iii)-based metal-organic frameworks with tunable upconversion emissions.
Li, Mengxue; Gul, Salma; Tian, Dan; Zhou, Enlong; Wang, Yangbo; Han, Yingdong; Yin, Lisha; Huang, Ling; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12868–12872; doi:10.1039/c8dt02329h

data_7047269
_publ_section_title
;
 Erbium(iii)-based metal-organic frameworks with tunable upconversion
 emissions.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12868
_journal_page_last               12872
_journal_paper_doi               10.1039/c8dt02329h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C19 H15 Er0.6 O12.5 Yb0.9'
_chemical_formula_weight         699.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-16 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.106(3)
_cell_length_b                   11.6464(14)
_cell_length_c                   18.610(2)
_cell_measurement_reflns_used    6463
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.0101
_cell_measurement_theta_min      2.1888
_cell_volume                     5008.0(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21006
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.811
_exptl_absorpt_coefficient_mu    5.405
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       Block
_exptl_crystal_F_000             2662
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         2.139
_refine_diff_density_min         -2.289
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+123.2903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2195
_reflns_number_total             3214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02329h2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 7047269.cif.'
_cod_original_cell_volume        5008.1(11)
_cod_original_formula_sum        'C19 H15 Er0.60 O12.50 Yb0.90'
_cod_database_code               7047269
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.369
_shelx_res_checksum              3956
_shelx_fab_checksum              11300