A dual-function Cd-MOF with high proton conduction and excellent fluorescence detection of pyridine
wu, guomei; Zhang, Ming-Yue; Wang, Feng-Dong; Zhang, Chenxi; Wang, Qing-Lun; Dalton Transactions  (2022) –; doi:10.1039/D2DT00193D

data_7709919
_publ_section_title
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 A dual-function Cd-MOF with high proton conduction and excellent
 fluorescence detection of pyridine
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00193D
_journal_year                    2022
_chemical_formula_moiety         '0.25(C28 H44 Cd8 O44 P8)'
_chemical_formula_sum            'C7 H7 Cd2 O11 P2'
_chemical_formula_weight         553.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4801(3)
_cell_length_b                   17.4762(5)
_cell_length_c                   7.0392(3)
_cell_measurement_reflns_used    13139
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.0470
_cell_measurement_theta_min      2.2470
_cell_volume                     1289.25(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'abstract diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9059
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.854
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.642
_refine_diff_density_min         -2.012
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       0.0142(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0518
_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^)+(0.1000P)^2^+29.1245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1410
_reflns_number_total             1422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00193d2.cif
_cod_data_source_block           1
_cod_database_code               7709919
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Others
 Fixed Sof: P1(0.5) O1(0.5) H1A(0.5) O4(0.5) H4B(0.5)
 Fixed U13: Cd1(0) Cd2(0) P2(0) O2(0) O5(0) O6(0) O7(0) O8(0) C1(0) C2(0)
 C3(0) C4(0) C5(0) C6(0) C7(0)
 Fixed U23: Cd1(0) Cd2(0) P2(0) O2(0) O5(0) O6(0) O7(0) O8(0) C1(0) C2(0)
 C3(0) C4(0) C5(0) C6(0) C7(0)
 Fixed Uiso: H1A(0.032) H4B(0.054) H2A(0.021) H4A(0.02) H6A(0.021)
 Fixed X: H1A(0.3453) H4B(0.6586) H2A(0.4717) H4A(0.1103) H6A(0.392)
 Fixed Y: H1A(0.5614) H4B(0.2973) H2A(0.2122) H4A(0.2819) H6A(0.437)
 Fixed Z: Cd1(0.75) Cd2(0.75) P2(0.75) H1A(0.9153) O2(0.75) H4B(0.4273)
 O5(0.75) O6(0.75) O7(0.75) O8(0.75) C1(0.75) C2(0.75) H2A(0.75) C3(0.75)
 C4(0.75) H4A(0.75) C5(0.75) C6(0.75) H6A(0.75) C7(0.75)
;
_shelx_res_checksum              45329
_shelx_hkl_checksum              93705
_olex2_submission_special_instructions 'No special instructions were received'