Physical organic studies and dynamic covalent chemistry of picolyl heterocyclic amino aminals
Ciou, Ji-Ming; Zhu, Hong-Feng; Chang, Chia-Wen; Chen, Jing-Yun; Lin, Ya-Fan; RSC Advances 10 (2020) 40421–40427; doi:10.1039/D0RA08527H

data_7241673
_publ_section_title
;
 Physical organic studies and dynamic covalent chemistry of picolyl
 heterocyclic amino aminals
;
_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              40421
_journal_page_last               40427
_journal_paper_doi               10.1039/D0RA08527H
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C20 H18 Cl2 Cu N8 O10'
_chemical_formula_sum            'C20 H18 Cl2 Cu N8 O10'
_chemical_formula_weight         664.86
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-10-27 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.504(2)
_cell_angle_beta                 94.684(2)
_cell_angle_gamma                93.115(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1377(5)
_cell_length_b                   9.0021(6)
_cell_length_c                   9.7827(7)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.983
_cell_measurement_theta_min      2.715
_cell_volume                     682.57(8)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17191
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.7769
_exptl_absorpt_correction_T_min  0.5775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             337
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+1.1303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                2207
_reflns_number_total             2400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra08527h3.cif
_cod_data_source_block           d20810
_cod_database_code               7241673