Preparation of a novel cadmium-containing coordination polymer and catalytic application in the synthesis of <i>N</i>-alkylated aminoquinoline derivatives <i>via</i> the borrowing hydrogen approach.
Li, Jiahao; Mao, Anruo; Hu, Xinyu; Wang, Likui; Wang, Dawei; Duan, Zheng-Chao; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5064–5072; doi:10.1039/d3dt04221a

data_7715106
_publ_section_title
;
 Preparation of a novel cadmium-containing coordination polymer and
 catalytic application in the synthesis of <i>N</i>-alkylated
 aminoquinoline derivatives <i>via</i> the borrowing hydrogen approach.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5064
_journal_page_last               5072
_journal_paper_doi               10.1039/d3dt04221a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C35 H23 Cd N5 O4, H2 O'
_chemical_formula_sum            'C35 H25 Cd N5 O5'
_chemical_formula_weight         708.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-03-23
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5480)
;
_audit_update_record
;
2018-06-04 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3251(9)
_cell_length_b                   15.0860(8)
_cell_length_c                   23.0509(14)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.177
_cell_measurement_theta_min      2.972
_cell_volume                     5677.0(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30406
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.236
_diffrn_reflns_theta_min         2.972
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0826 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.7744. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6275
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0279P)^2^+6.9659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5069
_reflns_number_total             6275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04221a2.cif
_cod_data_source_block           mo_115a_0m
_cod_depositor_comments          'Adding full bibliography for 7715106.cif.'
_cod_database_code               7715106
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 O1, O2, O2A, C1, O1A, Cd1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, O4, C9, O3A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O2A)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=FVAR(1)
 Sof(O3A)=Sof(O4A)=1-FVAR(2)
 Sof(O3)=Sof(O4)=FVAR(2)
4.a Free rotating group:
 O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C7(H7), C16(H16), C35(H35), C21(H21), C22(H22), C14(H14), C18(H18),
 C26(H26), C19(H19), C11(H11), C31(H31), C15(H15), C28(H28), C30(H30), C27(H27),
  C34(H34), C10(H10), C33(H33), C5(H5), C6(H6)
;
_shelx_res_checksum              75783
_olex2_submission_special_instructions 'No special instructions were received'