Flexible metal‒organic frameworks for the wavelength-based luminescence sensing of aqueous pH
Lv, Xiu-Liang; Xie, Lin-Hua; Wang, Bin; Zhao, Minjian; Cui, Yuanjing; Li, Jian-Rong; Journal of Materials Chemistry C 6 (2018) 10628–; doi:10.1039/C8TC03036G

data_7237444
_publ_section_title
;
 Flexible metal--organic frameworks for the wavelength-based luminescence
 sensing of aqueous pH
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10628
_journal_paper_doi               10.1039/C8TC03036G
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C40 H21 N O24.5 Zr3'
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_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-17 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.723(5)
_cell_length_b                   32.705(3)
_cell_length_c                   34.670(4)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.8030
_cell_volume                     20096(6)
_computing_cell_refinement
; 
'Sat Dec 19 00:02:26 2015' 
;
_computing_data_collection
; 
'Sat Dec 19 00:02:26 2015' 
;
_computing_data_reduction
; 
'Sat Dec 19 00:02:26 2015' 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.3270
_diffrn_reflns_av_unetI/netI     0.2558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            39298
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.073
_diffrn_reflns_theta_max         65.073
_diffrn_reflns_theta_min         3.716
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Sat Dec 19 00:02:26 2015' 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.781
_exptl_crystal_description
; 
'Sat Dec 19 00:02:26 2015' 
;
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.190
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_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.000009(3)
_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   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9189
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.2921
_refine_ls_R_factor_gt           0.1339
_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^)+(0.0500P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2853
_refine_ls_wR_factor_ref         0.3539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2142
_reflns_number_total             9189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03036g4.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C40 H21 N O24.50 Zr3'
_cod_database_code               7237444
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.673
_shelx_res_checksum              66624
_shelx_fab_checksum              15276