#------------------------------------------------------------------------------
#$Date: 2022-04-02 01:55:38 +0300 (Sat, 02 Apr 2022) $
#$Revision: 274217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/99/7709919.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709919
loop_
_publ_author_name
'wu, guomei'
'Zhang, Ming-Yue'
'Wang, Feng-Dong'
'Zhang, Chenxi'
'Wang, Qing-Lun'
_publ_section_title
;
 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.1000P)²+29.1245P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            d2dt00193d2.cif
_cod_data_source_block           1
_cod_database_code               7709919
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.82484(8) 0.50296(4) 0.7500 0.0078(4) Uani 1 2 d S T P A .
Cd2 Cd 0.22726(8) 0.60743(5) 0.7500 0.0139(4) Uani 1 2 d S T P A .
P1 P 0.6219(4) 0.3466(2) 0.6637(7) 0.0124(9) Uani 0.5 1 d . . P A 1
P2 P 0.1287(3) 0.45007(15) 0.7500 0.0067(6) Uani 1 2 d S T P A .
O1 O 0.4177(12) 0.5696(8) 0.876(2) 0.021(3) Uani 0.5 1 d D . P A 2
H1A H 0.3453 0.5614 0.9153 0.032 Uiso 0.5 1 calc DR U P A 2
O2 O -0.0085(7) 0.4181(4) 0.7500 0.0081(15) Uani 1 2 d S T P . .
O3 O 0.1580(6) 0.5002(3) 0.9252(9) 0.0097(12) Uani 1 1 d . . . . .
O4 O 0.6388(15) 0.3412(10) 0.456(2) 0.036(4) Uani 0.5 1 d . . P A 1
H4B H 0.6586 0.2973 0.4273 0.054 Uiso 0.5 1 calc R U P A 1
O5 O 0.6989(10) 0.2756(6) 0.7500 0.027(2) Uani 1 2 d S T P . .
O6 O 0.6608(9) 0.4208(5) 0.7500 0.019(2) Uani 1 2 d S T P . .
O7 O 0.3321(8) 0.1004(5) 0.7500 0.017(2) Uani 1 2 d S T P . .
O8 O 0.1316(8) 0.1342(4) 0.7500 0.0140(18) Uani 1 2 d S T P . .
O9 O 0.0913(10) 0.6727(4) 0.5445(12) 0.040(2) Uani 1 1 d D . . . .
C1 C 0.4572(11) 0.3273(7) 0.7500 0.0178(12) Uani 1 2 d S TU P . .
C2 C 0.4127(11) 0.2519(7) 0.7500 0.0175(12) Uani 1 2 d S TU P A .
H2A H 0.4717 0.2122 0.7500 0.021 Uiso 1 2 calc R U P . .
C3 C 0.2867(11) 0.2349(7) 0.7500 0.0171(12) Uani 1 2 d S TU P . .
C4 C 0.1970(11) 0.2933(7) 0.7500 0.0168(12) Uani 1 2 d S TU P A .
H4A H 0.1103 0.2819 0.7500 0.020 Uiso 1 2 calc R U P . .
C5 C 0.2375(11) 0.3689(7) 0.7500 0.0170(12) Uani 1 2 d S TU P . .
C6 C 0.3658(12) 0.3862(7) 0.7500 0.0174(12) Uani 1 2 d S TU P A .
H6A H 0.3920 0.4370 0.7500 0.021 Uiso 1 2 calc R U P . .
C7 C 0.2478(11) 0.1515(7) 0.7500 0.012(2) Uani 1 2 d S T P A .
H1B H 0.443(7) 0.615(4) 0.90(2) 0.08(6) Uiso 1 1 d D . . . .
H9A H 0.091(13) 0.635(8) 0.47(2) 0.11(8) Uiso 1 1 d D . . . .
H9B H 0.156(5) 0.682(5) 0.507(15) 0.00(3) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O3 85.67(14) 1_655 5_667 ?
O2 Cd1 O3 85.67(14) 1_655 2_664 ?
O2 Cd1 O7 174.3(3) 1_655 3_656 ?
O2 Cd1 O8 119.1(3) 1_655 3_656 ?
O2 Cd1 C7 146.7(3) 1_655 3_656 ?
O3 Cd1 O3 170.6(3) 5_667 2_664 ?
O3 Cd1 O7 94.13(14) 5_667 3_656 ?
O3 Cd1 O7 94.13(14) 2_664 3_656 ?
O3 Cd1 O8 90.48(13) 2_664 3_656 ?
O3 Cd1 O8 90.48(13) 5_667 3_656 ?
O3 Cd1 C7 92.60(13) 2_664 3_656 ?
O3 Cd1 C7 92.60(13) 5_667 3_656 ?
O6 Cd1 O2 99.8(3) . 1_655 ?
O6 Cd1 O3 92.57(14) . 2_664 ?
O6 Cd1 O3 92.57(14) . 5_667 ?
O6 Cd1 O7 85.9(3) . 3_656 ?
O6 Cd1 O8 141.1(3) . 3_656 ?
O6 Cd1 C7 113.5(4) . 3_656 ?
O7 Cd1 C7 27.7(3) 3_656 3_656 ?
O8 Cd1 O7 55.2(3) 3_656 3_656 ?
O8 Cd1 C7 27.6(3) 3_656 3_656 ?
P2 Cd2 H9B 115(2) . . ?
O1 Cd2 P2 92.1(3) . . ?
O1 Cd2 P2 92.1(3) 6_557 . ?
O1 Cd2 O1 45.9(7) 6_557 . ?
O1 Cd2 O3 80.5(4) . . ?
O1 Cd2 O3 104.1(4) . 6_557 ?
O1 Cd2 O3 104.1(4) 6_557 . ?
O1 Cd2 O3 80.5(4) 6_557 6_557 ?
O1 Cd2 O9 115.8(4) . 6_557 ?
O1 Cd2 O9 156.8(4) 6_557 6_557 ?
O1 Cd2 O9 156.8(4) . . ?
O1 Cd2 O9 115.8(4) 6_557 . ?
O1 Cd2 H9B 138.1(8) . . ?
O1 Cd2 H9B 99.2(13) 6_557 . ?
O3 Cd2 P2 31.55(14) . . ?
O3 Cd2 P2 31.55(14) 6_557 . ?
O3 Cd2 O3 63.1(3) . 6_557 ?
O3 Cd2 H9B 138.4(14) . . ?
O3 Cd2 H9B 88(2) 6_557 . ?
O4 Cd2 P2 127.1(5) 2_665 . ?
O4 Cd2 P2 127.1(5) 5_666 . ?
O4 Cd2 O3 149.5(5) 5_666 . ?
O4 Cd2 O3 100.1(5) 5_666 6_557 ?
O4 Cd2 O3 149.5(5) 2_665 6_557 ?
O4 Cd2 O3 100.1(5) 2_665 . ?
O4 Cd2 O4 82.1(9) 2_665 5_666 ?
O4 Cd2 O9 126.7(5) 2_665 . ?
O4 Cd2 O9 126.7(5) 5_666 6_557 ?
O4 Cd2 O9 77.4(5) 2_665 6_557 ?
O4 Cd2 O9 77.4(5) 5_666 . ?
O4 Cd2 H9B 58.8(8) 5_666 . ?
O4 Cd2 H9B 118(2) 2_665 . ?
O9 Cd2 P2 104.1(2) . . ?
O9 Cd2 P2 104.1(2) 6_557 . ?
O9 Cd2 O3 121.7(3) . . ?
O9 Cd2 O3 82.9(2) . 6_557 ?
O9 Cd2 O3 82.9(2) 6_557 . ?
O9 Cd2 O3 121.7(3) 6_557 6_557 ?
O9 Cd2 O9 76.8(5) 6_557 . ?
O9 Cd2 H9B 89.2(18) 6_557 . ?
O9 Cd2 H9B 18.6(6) . . ?
P1 P1 O4 172.2(7) 6_557 . ?
P1 P1 O5 67.7(2) 6_557 . ?
P1 P1 O6 65.9(2) 6_557 . ?
P1 P1 C1 70.9(2) 6_557 . ?
O4 P1 O5 105.4(8) . . ?
O4 P1 O6 115.3(8) . . ?
O4 P1 C1 115.0(7) . . ?
O5 P1 C1 101.7(5) . . ?
O6 P1 O5 112.5(5) . . ?
O6 P1 C1 106.2(5) . . ?
O2 P2 Cd2 131.8(3) . . ?
O2 P2 O3 113.0(3) . . ?
O2 P2 O3 113.0(3) . 6_557 ?
O2 P2 C5 107.5(5) . . ?
O3 P2 Cd2 53.0(2) . . ?
O3 P2 Cd2 53.0(2) 6_557 . ?
O3 P2 O3 106.1(4) 6_557 . ?
O3 P2 C5 108.6(3) . . ?
O3 P2 C5 108.6(3) 6_557 . ?
C5 P2 Cd2 120.7(4) . . ?
Cd2 O1 H1A 51.0 . . ?
Cd2 O1 H1B 94(10) . . ?
O1 O1 Cd2 67.1(3) 6_557 . ?
O1 O1 H1A 109.5 6_557 . ?
O1 O1 H1B 99(10) 6_557 . ?
H1A O1 H1B 113.3 . . ?
P2 O2 Cd1 118.4(4) . 1_455 ?
Cd1 O3 Cd2 121.1(2) 5_667 . ?
P2 O3 Cd1 142.9(3) . 5_667 ?
P2 O3 Cd2 95.4(3) . . ?
Cd2 O4 H4B 93.3 5_666 . ?
P1 O4 Cd2 134.5(10) . 5_666 ?
P1 O4 H4B 109.5 . . ?
P1 O5 P1 44.6(4) . 6_557 ?
P1 O6 Cd1 140.2(5) . . ?
P1 O6 Cd1 140.2(5) 6_557 . ?
P1 O6 P1 48.2(5) 6_557 . ?
C7 O7 Cd1 91.3(7) . 3_646 ?
C7 O8 Cd1 92.7(7) . 3_646 ?
Cd2 O9 H9A 91(10) . . ?
Cd2 O9 H9B 77(8) . . ?
H9A O9 H9B 87(2) . . ?
P1 C1 P1 38.1(4) 6_557 . ?
C2 C1 P1 118.7(8) . . ?
C2 C1 P1 118.7(8) . 6_557 ?
C2 C1 C6 117.6(11) . . ?
C6 C1 P1 119.9(9) . . ?
C6 C1 P1 119.9(9) . 6_557 ?
C1 C2 H2A 118.9 . . ?
C3 C2 C1 122.2(11) . . ?
C3 C2 H2A 118.9 . . ?
C2 C3 C4 120.0(11) . . ?
C2 C3 C7 118.4(11) . . ?
C4 C3 C7 121.7(11) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 C3 119.5(11) . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 P2 123.4(9) . . ?
C6 C5 P2 116.1(10) . . ?
C6 C5 C4 120.5(11) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 C1 120.2(11) . . ?
C5 C6 H6A 119.9 . . ?
O7 C7 Cd1 61.0(6) . 3_646 ?
O7 C7 C3 119.6(10) . . ?
O8 C7 Cd1 59.7(6) . 3_646 ?
O8 C7 O7 120.8(11) . . ?
O8 C7 C3 119.6(10) . . ?
C3 C7 Cd1 179.3(8) . 3_646 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.292(8) 1_655 ?
Cd1 O3 2.294(6) 2_664 ?
Cd1 O3 2.294(6) 5_667 ?
Cd1 O6 2.239(9) . ?
Cd1 O7 2.368(8) 3_656 ?
Cd1 O8 2.339(8) 3_656 ?
Cd1 C7 2.706(12) 3_656 ?
Cd2 P2 2.938(3) . ?
Cd2 O1 2.284(13) . ?
Cd2 O1 2.284(13) 6_557 ?
Cd2 O3 2.358(5) 6_557 ?
Cd2 O3 2.358(5) . ?
Cd2 O4 2.208(15) 2_665 ?
Cd2 O4 2.208(15) 5_666 ?
Cd2 O9 2.329(9) 6_557 ?
Cd2 O9 2.329(9) . ?
Cd2 H9B 2.28(11) . ?
P1 P1 1.215(10) 6_557 ?
P1 O4 1.476(17) . ?
P1 O5 1.600(10) . ?
P1 O6 1.489(9) . ?
P1 C1 1.861(12) . ?
P2 O2 1.543(8) . ?
P2 O3 1.544(6) 6_557 ?
P2 O3 1.544(6) . ?
P2 C5 1.820(13) . ?
O1 O1 1.78(3) 6_557 ?
O1 H1A 0.8200 . ?
O1 H1B 0.84(2) . ?
O2 Cd1 2.292(8) 1_455 ?
O3 Cd1 2.294(6) 5_667 ?
O4 Cd2 2.208(15) 5_666 ?
O4 H4B 0.8200 . ?
O5 P1 1.601(10) 6_557 ?
O6 P1 1.489(9) 6_557 ?
O7 Cd1 2.368(8) 3_646 ?
O7 C7 1.257(15) . ?
O8 Cd1 2.339(8) 3_646 ?
O8 C7 1.254(15) . ?
O9 H9A 0.85(2) . ?
O9 H9B 0.75(2) . ?
C1 P1 1.861(12) 6_557 ?
C1 C2 1.396(17) . ?
C1 C6 1.406(16) . ?
C2 H2A 0.9300 . ?
C2 C3 1.354(16) . ?
C3 C4 1.388(16) . ?
C3 C7 1.513(17) . ?
C4 H4A 0.9300 . ?
C4 C5 1.387(17) . ?
C5 C6 1.379(16) . ?
C6 H6A 0.9300 . ?
C7 Cd1 2.706(12) 3_646 ?
