[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_7700454
_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                100.459(3)
_cell_angle_beta                 114.617(3)
_cell_angle_gamma                91.162(3)
_cell_formula_units_Z            1
_cell_length_a                   10.284(2)
_cell_length_b                   11.203(2)
_cell_length_c                   11.577(2)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.00
_cell_measurement_theta_min      2.24
_cell_volume                     1185.6(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0661
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9435
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.859
_exptl_absorpt_coefficient_mu    1.408
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     284
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2378
_reflns_number_total             4161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01696a2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7700453--7700454.cif.'
_cod_database_code               7700454
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.766
_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) groups
2. Restrained distances
 Cd2-N1 \\sim Cd2-N1A
 with sigma of 0.02
 N2-C23 \\sim N2A-C23A
 with sigma of 0.02
 N2-C19 \\sim N2A-C19A
 with sigma of 0.02
 N1-C16 \\sim N1A-C16A
 with sigma of 0.02
 N1-C12 \\sim N1A-C12A
 with sigma of 0.02
 C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C21-C18 \\sim C21A-C18A
 with sigma of 0.02
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 C17-C14 \\sim C17A-C14A
 with sigma of 0.02
 Cd2-C16 \\sim Cd2-C16A
 with sigma of 0.04
 Cd2-C12 \\sim Cd2-C12A
 with sigma of 0.04
 N2-C20 \\sim N2A-C20A
 with sigma of 0.04
 N2-C22 \\sim N2A-C22A
 with sigma of 0.04
 N1-C15 \\sim N1A-C15A
 with sigma of 0.04
 N1-C13 \\sim N1A-C13A
 with sigma of 0.04
 C16-C12 \\sim C16A-C12A
 with sigma of 0.04
 C16-C14 \\sim C16A-C14A
 with sigma of 0.04
 C23-C19 \\sim C23A-C19A
 with sigma of 0.04
 C23-C21 \\sim C23A-C21A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C13-C17 \\sim C13A-C17A
 with sigma of 0.04
 C21-C17 \\sim C21A-C17A
 with sigma of 0.04
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C20-C18 \\sim C20A-C18A
 with sigma of 0.04
 C22-C18 \\sim C22A-C18A
 with sigma of 0.04
 C18-C14 \\sim C18A-C14A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C18: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C18 \\sim C17 \\sim C18A \\sim C17A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N2, N1, C16, C23, C12, C19, C15, C13, C21, C20, C22, C18, C17, C14, N2A, N1A,
 C16A, C12A, C19A, C15A, C13A, C21A, C20A, C22A, C18A, C17A, C14A, C23A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(N1)=Sof(C16)=Sof(H16)=Sof(C12)=Sof(H12)=Sof(C15)=Sof(H15)=Sof(C13)=
 Sof(H13)=Sof(C18)=Sof(H18)=Sof(C17)=Sof(H17)=Sof(C14)=Sof(N2A)=Sof(C23A)=
 Sof(H23A)=Sof(C19A)=Sof(H19A)=Sof(C21A)=Sof(C20A)=Sof(H20A)=Sof(C22A)=
 Sof(H22A)=1-FVAR(1)
 Sof(N2)=Sof(C23)=Sof(H23)=Sof(C19)=Sof(H19)=Sof(C21)=Sof(C20)=Sof(H20)=
 Sof(C22)=Sof(H22)=Sof(N1A)=Sof(C16A)=Sof(H16A)=Sof(C12A)=Sof(H12A)=Sof(C15A)=
 Sof(H15A)=Sof(C13A)=Sof(H13A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=
 Sof(C14A)=FVAR(1)
6.a Rotating group:
 O1W(H1WA)
6.b Ternary CH refined with riding coordinates:
 C8(H8), C18(H18), C17(H17), C18A(H18A), C17A(H17A)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C23(H23), C12(H12), C2(H2), C19(H19), C6(H6), C5(H5), C15(H15),
 C11(H11), C13(H13), C3(H3), C20(H20), C22(H22), C16A(H16A), C23A(H23A),
 C12A(H12A), C19A(H19A), C15A(H15A), C13A(H13A), C20A(H20A), C22A(H22A)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_shelx_res_checksum              23621
_olex2_submission_special_instructions 'No special instructions were received'