#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:56:41 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061446.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_7061446
loop_
_publ_author_name
'Liu, Lu'
'Jia, Yuejiao'
Chen,
'Li, Dechao'
'Hu, Ming'
_publ_section_title
;
 A multifunctional fluorescent Cd-MOF probe: its synthesis, structure, and
 sensing properties
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8636
_journal_page_last               8643
_journal_paper_doi               10.1039/D2NJ00358A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '0.13(C184 H104 Cd8 N24 O32)'
_chemical_formula_sum            'C23 H13 Cd N3 O4'
_chemical_formula_weight         507.76
_chemical_name_systematic        '[Cd(dbta)]n'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-09
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_audit_update_record
;
2021-12-14 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.9617(12)
_cell_length_b                   19.198(3)
_cell_length_c                   40.595(7)
_cell_measurement_reflns_used    2268
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     6984.2(19)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9879
	          2theta: -15.0723
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9879
	          2theta: -15.0723
scan:
	Number of images: 200
	           Slice: -105.0000 - -5.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9879
	          2theta: -15.0723
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.113636
_diffrn_orient_matrix_UB_12      -0.045048
_diffrn_orient_matrix_UB_13      -0.028828
_diffrn_orient_matrix_UB_21      0.000335
_diffrn_orient_matrix_UB_22      0.075460
_diffrn_orient_matrix_UB_23      0.071820
_diffrn_orient_matrix_UB_31      -0.014834
_diffrn_orient_matrix_UB_32      -0.032330
_diffrn_orient_matrix_UB_33      0.034087
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            14270
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.548
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4032
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1551
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0291P)²+88.7201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1225
_reflns_number_total             1551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00358a2.cif
_cod_data_source_block           m20161126b1
_cod_depositor_comments          'Adding full bibliography for 7061446.cif.'
_cod_original_cell_volume        6984.5(19)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7061446
_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.
;
_shelx_estimated_absorpt_t_max   0.860
_shelx_estimated_absorpt_t_min   0.782
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C12(H12)
;
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.6250 0.1250 1.07824(2) 0.02888(17) Uani 1 2 d S T P . .
O1 O 0.7413(5) 0.3027(2) 0.86136(10) 0.0590(12) Uani 1 1 d . . . . .
O2 O 0.7565(5) 0.2459(2) 0.81598(10) 0.0606(12) Uani 1 1 d . . . . .
N1 N 0.8546(4) 0.1657(2) 1.05702(9) 0.0313(9) Uani 1 1 d . . . . .
N2 N 0.6250 0.1250 1.02053(13) 0.0268(12) Uani 1 2 d S T P . .
C1 C 0.9686(6) 0.1829(3) 1.07704(13) 0.0414(13) Uani 1 1 d . . . . .
H1 H 0.9589 0.1748 1.1000 0.050 Uiso 1 1 calc R . . . .
C2 C 1.1001(7) 0.2121(3) 1.06515(15) 0.0516(15) Uani 1 1 d . . . . .
H2 H 1.1785 0.2244 1.0798 0.062 Uiso 1 1 calc R . . . .
C3 C 1.1142(7) 0.2226(3) 1.03237(14) 0.0515(16) Uani 1 1 d . . . . .
H3 H 1.2019 0.2439 1.0240 0.062 Uiso 1 1 calc R . . . .
C4 C 0.9998(6) 0.2022(3) 1.01054(13) 0.0430(13) Uani 1 1 d . . . . .
H4 H 1.0104 0.2074 0.9874 0.052 Uiso 1 1 calc R . . . .
C5 C 0.8704(6) 0.1739(2) 1.02429(11) 0.0311(10) Uani 1 1 d . . . . .
C6 C 0.7430(5) 0.1499(2) 1.00356(11) 0.0251(10) Uani 1 1 d . . . . .
C7 C 0.7461(6) 0.1513(2) 0.96907(11) 0.0268(10) Uani 1 1 d . U . . .
H7 H 0.8298 0.1699 0.9577 0.032 Uiso 1 1 calc R . . . .
C8 C 0.6250 0.1250 0.95177(14) 0.0266(14) Uani 1 2 d S T P . .
C9 C 0.6250 0.1250 0.91484(16) 0.0291(14) Uani 1 2 d S T P . .
C10 C 0.6789(5) 0.1818(3) 0.89732(12) 0.0313(11) Uani 1 1 d . . . . .
H10 H 0.7200 0.2203 0.9089 0.038 Uiso 1 1 calc R . . . .
C11 C 0.6739(5) 0.1835(3) 0.86290(12) 0.0334(12) Uani 1 1 d . . . . .
C12 C 0.6250 0.1250 0.84584(16) 0.0321(15) Uani 1 2 d S T P . .
H12 H 0.6250 0.1250 0.8224 0.039 Uiso 1 2 calc RS T P . .
C13 C 0.7262(6) 0.2493(3) 0.84417(13) 0.0356(12) Uani 1 1 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'
N N 0.0061 0.0033 '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'
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
O1 Cd1 O1 107.5(2) 31_556 32_656 ?
O1 Cd1 N1 87.61(16) 31_556 14_545 ?
O1 Cd1 N1 118.21(15) 32_656 14_545 ?
O1 Cd1 N1 118.22(16) 31_556 . ?
O1 Cd1 N1 87.61(16) 32_656 . ?
O1 Cd1 N2 126.26(11) 32_656 . ?
O1 Cd1 N2 126.26(11) 31_556 . ?
N1 Cd1 N1 137.25(19) 14_545 . ?
N2 Cd1 N1 68.62(9) . . ?
N2 Cd1 N1 68.63(10) . 14_545 ?
C13 O1 Cd1 103.2(3) . 23_655 ?
C1 N1 Cd1 121.4(3) . . ?
C5 N1 Cd1 119.4(3) . . ?
C5 N1 C1 119.2(4) . . ?
C6 N2 Cd1 120.7(3) 14_545 . ?
C6 N2 Cd1 120.7(3) . . ?
C6 N2 C6 118.6(5) 14_545 . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(5) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 H4 121.3 . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C6 116.1(4) . . ?
C4 C5 C6 122.0(4) . . ?
N2 C6 C5 114.9(4) . . ?
N2 C6 C7 122.1(4) . . ?
C7 C6 C5 122.9(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.9(5) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C7 119.2(6) . 14_545 ?
C7 C8 C9 120.4(3) 14_545 . ?
C7 C8 C9 120.4(3) . . ?
C10 C9 C8 120.8(3) 14_545 . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 C10 118.4(6) 14_545 . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C13 120.0(5) . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 C13 120.7(4) . . ?
C11 C12 C11 120.2(6) . 14_545 ?
C11 C12 H12 119.9 14_545 . ?
C11 C12 H12 119.9 . . ?
O1 C13 C11 115.4(5) . . ?
O2 C13 O1 124.3(5) . . ?
O2 C13 C11 120.2(5) . . ?
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 O1 2.273(4) 31_556 ?
Cd1 O1 2.273(4) 32_656 ?
Cd1 N1 2.363(4) 14_545 ?
Cd1 N1 2.363(4) . ?
Cd1 N2 2.343(5) . ?
O1 Cd1 2.273(4) 23_655 ?
O1 C13 1.249(6) . ?
O2 C13 1.178(6) . ?
N1 C1 1.346(6) . ?
N1 C5 1.346(6) . ?
N2 C6 1.350(5) 14_545 ?
N2 C6 1.350(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(7) . ?
C5 C6 1.491(7) . ?
C6 C7 1.401(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C8 C7 1.388(6) 14_545 ?
C8 C9 1.499(8) . ?
C9 C10 1.389(6) 14_545 ?
C9 C10 1.389(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(7) . ?
C11 C12 1.390(6) . ?
C11 C13 1.547(7) . ?
C12 C11 1.390(6) 14_545 ?
C12 H12 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C13 O2 -10.4(7) 23_655 . . . ?
Cd1 O1 C13 C11 165.3(3) 23_655 . . . ?
Cd1 N1 C1 C2 -174.8(4) . . . . ?
Cd1 N1 C5 C4 175.6(4) . . . . ?
Cd1 N1 C5 C6 -5.6(5) . . . . ?
Cd1 N2 C6 C5 2.1(4) . . . . ?
Cd1 N2 C6 C7 -179.4(3) . . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
N1 C5 C6 N2 2.3(6) . . . . ?
N1 C5 C6 C7 -176.2(4) . . . . ?
N2 C6 C7 C8 -1.2(6) . . . . ?
C1 N1 C5 C4 -2.3(7) . . . . ?
C1 N1 C5 C6 176.5(4) . . . . ?
C1 C2 C3 C4 -2.1(10) . . . . ?
C2 C3 C4 C5 2.8(9) . . . . ?
C3 C4 C5 N1 -0.6(8) . . . . ?
C3 C4 C5 C6 -179.3(5) . . . . ?
C4 C5 C6 N2 -178.9(4) . . . . ?
C4 C5 C6 C7 2.6(7) . . . . ?
C5 N1 C1 C2 3.1(8) . . . . ?
C5 C6 C7 C8 177.2(4) . . . . ?
C6 N2 C6 C5 -177.9(4) 14_545 . . . ?
C6 N2 C6 C7 0.6(3) 14_545 . . . ?
C6 C7 C8 C7 0.6(3) . . . 14_545 ?
C6 C7 C8 C9 -179.4(3) . . . . ?
C7 C8 C9 C10 138.8(3) 14_545 . . . ?
C7 C8 C9 C10 -41.2(3) . . . . ?
C7 C8 C9 C10 138.8(3) . . . 14_545 ?
C7 C8 C9 C10 -41.2(3) 14_545 . . 14_545 ?
C8 C9 C10 C11 -177.4(3) . . . . ?
C9 C10 C11 C12 -5.1(7) . . . . ?
C9 C10 C11 C13 176.4(4) . . . . ?
C10 C9 C10 C11 2.6(3) 14_545 . . . ?
C10 C11 C12 C11 2.5(3) . . . 14_545 ?
C10 C11 C13 O1 -14.3(7) . . . . ?
C10 C11 C13 O2 161.7(5) . . . . ?
C12 C11 C13 O1 167.3(4) . . . . ?
C12 C11 C13 O2 -16.8(7) . . . . ?
C13 C11 C12 C11 -179.0(5) . . . 14_545 ?
