Multifunctional chemical sensors and luminescent thermometers based on lanthanide metal‒organic framework materials
Wang, Kai-Min; Du, Lin; Ma, Yu-Lu; Zhao, Jing-Song; Wang, Quan; Yan, Tong; Zhao, Qi-Hua; CrystEngComm 18 (2016) 2690–; doi:10.1039/C5CE02367J

data_7224529
_publ_section_title
;
 Multifunctional chemical sensors and luminescent thermometers based on
 lanthanide metal--organic framework materials
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2690
_journal_paper_doi               10.1039/C5CE02367J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C7 H7 Cl0.5 Er0.33 N0.5 O3'
_chemical_formula_weight         219.61
_space_group_crystal_system      cubic
_space_group_IT_number           210
_space_group_name_Hall           'F 4d 2 3'
_space_group_name_H-M_alt        'F 41 3 2'
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-02-26 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            96
_cell_length_a                   27.8574(12)
_cell_length_b                   27.8574(12)
_cell_length_c                   27.8574(12)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1845
_cell_measurement_theta_min      2.424
_cell_volume                     21618.3(16)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            58043
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.628
_diffrn_reflns_theta_min         1.266
_exptl_absorpt_coefficient_mu    3.300
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             10336
_platon_squeeze_details
;
;
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0748P)^2^+98.7956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                2385
_reflns_number_total             2740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02367j2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7224527--7224531.cif.'
_cod_original_cell_volume        21618(3)
_cod_original_formula_sum        'C7 H7 Cl0.50 Er0.33 N0.50 O3'
_cod_database_code               7224529
_shelxl_version_number           2014/6
_shelx_res_checksum              46410