[2 + 2] cycloaddition reaction and luminescent sensing of Fe<sup>3+</sup> and Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> ions by a cadmium-based coordination polymer.
Zhu, Rong-Rong; Wang, Tao; Yan, Tong; Jia, Lei; Xue, Zhe; Zhou, Jie; Du, Lin; Zhao, Qi-Hua; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12159–12167; doi:10.1039/c9dt01696a

data_7700453
_publ_section_title
;
 [2 + 2] cycloaddition reaction and luminescent sensing of Fe<sup>3+</sup>
 and Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> ions by a cadmium-based
 coordination polymer.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12159
_journal_page_last               12167
_journal_paper_doi               10.1039/c9dt01696a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C46 H42 Cd3 N4 O16'
_chemical_formula_sum            'C46 H42 Cd3 N4 O16'
_chemical_formula_weight         1244.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-05-09
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5585)
;
_audit_update_record
;
2019-06-24 deposited with the CCDC.    2019-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.149(6)
_cell_angle_beta                 112.393(6)
_cell_angle_gamma                90.846(6)
_cell_formula_units_Z            1
_cell_length_a                   10.299(5)
_cell_length_b                   10.721(6)
_cell_length_c                   11.773(6)
_cell_measurement_reflns_used    3924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.50
_cell_volume                     1189.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9249
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    1.403
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0273P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3369
_reflns_number_total             4125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01696a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7700453--7700454.cif.'
_cod_database_code               7700453
_shelx_shelxl_version_number     2018/3
_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. Restrained distances
 C6-C7
 1.38 with sigma of 0.01
 N2-C8 \\sim N2A-C8A
 with sigma of 0.02
 N2-C12 \\sim N2A-C12A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C10-C7 \\sim C10A-C7A
 with sigma of 0.02
 C8-H8 \\sim C8A-H8A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C12-H12 \\sim C12A-H12A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C9-H9 \\sim C9A-H9A
 with sigma of 0.02
 C11-H11 \\sim C11A-H11A
 with sigma of 0.02
 C7-H7 \\sim C7A-H7A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C6-H6 \\sim C6A-H6A
 with sigma of 0.02
 N2-H8 \\sim N2A-H8A
 with sigma of 0.04
 N2-H12 \\sim N2A-H12A
 with sigma of 0.04
 N2-C9 \\sim N2A-C9A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 C10-C8 \\sim C10A-C8A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C10-H9 \\sim C10A-H9A
 with sigma of 0.04
 C10-H11 \\sim C10A-H11A
 with sigma of 0.04
 C10-H7 \\sim C10A-H7A
 with sigma of 0.04
 C10-C6 \\sim C10A-C6A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C8-H9 \\sim C8A-H9A
 with sigma of 0.04
 H8-C9 \\sim H8A-C9A
 with sigma of 0.04
 C12-H11 \\sim C12A-H11A
 with sigma of 0.04
 H12-C11 \\sim H12A-C11A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C9-C7 \\sim C9A-C7A
 with sigma of 0.04
 C11-C7 \\sim C11A-C7A
 with sigma of 0.04
 C7-H6 \\sim C7A-H6A
 with sigma of 0.04
 H7-C6 \\sim H7A-C6A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C3-C6 \\sim C3A-C6A
 with sigma of 0.02
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C3-H6 \\sim C3A-H6A
 with sigma of 0.04
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 Cd1-N1 \\sim Cd1-N1A
 with sigma of 0.02
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 Cd1-C1 \\sim Cd1-C1A
 with sigma of 0.04
 Cd1-C5 \\sim Cd1-C5A
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
3. Rigid bond restraints
 O6, C23
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O6 \\sim C23: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(N1A) \\sim
Ueq, Uanis(C1A) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N1, N2, C10, C3, C8, C12, C1, C4, C5, C9, C2, C11, C7, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1A, C2A, C5A, N2A, C7A, C10A, C9A, C3A, C11A, C8A, C6A, H8A, C12A, H9A, H12A,
  C1A, H11A, H7A, C4A, H6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(N2A)=Sof(C10A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(N1A)=
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C8A)=Sof(H8A)=Sof(C12A)=Sof(H12A)=
 Sof(C9A)=Sof(H9A)=Sof(C11A)=Sof(H11A)=Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=1-
 FVAR(1)
 Sof(N1)=Sof(N2)=Sof(C10)=Sof(C3)=Sof(C8)=Sof(H8)=Sof(C12)=Sof(H12)=Sof(C1)=
 Sof(H1)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C9)=Sof(H9)=Sof(C2)=Sof(H2)=
 Sof(C11)=Sof(H11)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6)=FVAR(1)
7.a Rotating group:
 O1W(H1WA,H1WB)
7.b Ternary CH refined with riding coordinates:
 C20(H20)
7.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C15(H15), C8(H8), C12(H12), C18(H18), C1(H1), C17(H17), C14(H14),
 C4(H4), C5(H5), C9(H9), C2(H2), C11(H11), C7(H7), C6(H6), C4A(H4A), C5A(H5A),
 C1A(H1A), C2A(H2A)
7.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_shelx_res_checksum              80540
_olex2_submission_special_instructions 'No special instructions were received'