A dual-function [Ru(bpy)<sub>3</sub>]<sup>2+</sup> encapsulated metal organic framework for ratiometric Al<sup>3+</sup> detection and anticounterfeiting application.
Li, Huijun; Wang, Yanan; Jiang, Fengjiao; Li, Manman; Xu, Zhouqing; Dalton transactions (Cambridge, England : 2003) 52 (2023) 3846–3854; doi:10.1039/d2dt03388g

data_7712315
_publ_section_title
;
 A dual-function [Ru(bpy)<sub>3</sub>]<sup>2+</sup> encapsulated metal
 organic framework for ratiometric Al<sup>3+</sup> detection and
 anticounterfeiting application.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3846
_journal_page_last               3854
_journal_paper_doi               10.1039/d2dt03388g
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C33 H29 Cd2 N O12'
_chemical_formula_sum            'C33 H29 Cd2 N O12'
_chemical_formula_weight         856.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-06-13 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.544(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0828(16)
_cell_length_b                   10.9927(12)
_cell_length_c                   23.566(3)
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      60.716
_cell_measurement_theta_min      2.998
_cell_volume                     3607.7(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_number            8197
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.010
_diffrn_reflns_theta_min         3.300
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.769
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 43595 reflections, Rint = 0.0727
 (31365 with I > 3sig(I), Rint = 0.0678)
;
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.533
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+64.8354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7142
_reflns_number_total             8197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03388g2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments          'Adding full bibliography for 7712315.cif.'
_cod_database_code               7712315
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.551
_shelx_estimated_absorpt_t_min   0.497
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O11(H11A,H11B)
2.b Rotating group:
 O10(H10A,H10B), O12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C6(H6), C29(H29), C26(H26), C30(H30), C12(H12), C3(H3), C14(H14),
 C11(H11), C15(H15), C7(H7), C32(H32), C4(H4), C20(H20), C22(H22), C19(H19),
 C23(H23)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C)
;
_shelx_res_checksum              73704
_shelx_fab_checksum              81404
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'