Schiff base ligands derived from 1,2-bis(2′-nitro-/amino-phenoxy)-3-R-benzene and 2-hydroxy-1-naphthaldehyde and their Cu/Zn(ii) complexes: synthesis, characterization, X-ray structures and computational studies
Aryaeifar, Mahnaz; Amiri Rudbari, Hadi; Blacque, Olivier; Islam, Mohammad Khairul; Scopelliti, Rosario; Braun, Jason D.; Herbert, David E.; Bruno, Giuseppe; Janiak, Christoph; Enamullah, Mohammed; CrystEngComm 23 (2021) 6322–6339; doi:10.1039/D1CE00829C

data_7243409
_publ_section_title
;
 Schiff base ligands derived from
 1,2-bis(2&#x2032;-nitro-/amino-phenoxy)-3-R-benzene and
 2-hydroxy-1-naphthaldehyde and their Cu/Zn(ii) complexes: synthesis,
 characterization, X-ray structures and computational studies
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6322
_journal_page_last               6339
_journal_paper_doi               10.1039/D1CE00829C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '2(C41 H28 Cu N2 O5), C2 H2 O0.5'
_chemical_formula_sum            'C84 H58 Cu2 N4 O10.5'
_chemical_formula_weight         1418.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-05-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-06 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                76.037(2)
_cell_angle_beta                 76.919(2)
_cell_angle_gamma                82.899(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9151(9)
_cell_length_b                   14.7249(9)
_cell_length_c                   17.8978(12)
_cell_measurement_temperature    150.0
_cell_volume                     3208.8(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35031
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.532
_exptl_absorpt_coefficient_mu    0.734
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         14693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0601P)^2^+3.1041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10183
_reflns_number_total             14693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00829c2.cif
_cod_data_source_block           har008
_cod_depositor_comments
'Adding full bibliography for 7243407--7243413.cif.'
_cod_original_formula_sum        'C84 H58 Cu2 N4 O10.50'
_cod_database_code               7243409
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.892
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H42A(0.5) H42B(0.5) H42C(0.5) H42D(0.5) C44(0.5) O6(0.5) C43(0.5)
3.a Riding coordinates:
 C42(H42A,H42B,H42C,H42D)
3.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C11A(H11A),
 C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C19A(H19A), C20A(H20A),
 C21A(H21A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C30A(H30A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C38A(H38A), C39A(H39A),
 C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C11B(H11B),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C19B(H19B), C20B(H20B),
 C21B(H21B), C25B(H25B), C26B(H26B), C27B(H27B), C28B(H28B), C30B(H30B),
 C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C38B(H38B), C39B(H39B)
3.c Idealised Me refined as rotating group:
 C41A(H41A,H41B,H41C), C41B(H41D,H41E,H41F)
;
_shelx_res_checksum              17738
_shelx_hkl_checksum              54999
_olex2_submission_special_instructions 'No special instructions were received'