Structure and synthesis of copper-based Schiff base and reduced Schiff base complexes: a combined experimental and theoretical investigation of biomimetic catalytic activity.
Mandal, Arnab; Sarkar, Abani; Adhikary, Amit; Samanta, Debabrata; Das, Debasis; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15461–15472; doi:10.1039/d0dt02784g

data_7706288
_publ_section_title
;
 Structure and synthesis of copper-based Schiff base and reduced Schiff
 base complexes: a combined experimental and theoretical investigation of
 biomimetic catalytic activity.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15461
_journal_page_last               15472
_journal_paper_doi               10.1039/d0dt02784g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H18 Cl Cu N5 O'
_chemical_formula_sum            'C12 H18 Cl Cu N5 O'
_chemical_formula_weight         347.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2020-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.352(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7663(17)
_cell_length_b                   9.4400(7)
_cell_length_c                   7.5810(7)
_cell_measurement_reflns_used    2509
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.89
_cell_volume                     1470.4(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9847
_diffrn_measured_fraction_theta_max 0.9847
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3003
_diffrn_reflns_theta_full        24.8773
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    1.670
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.5688
_exptl_crystal_description       Block
_exptl_crystal_F_000             718.1215
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.1308
_refine_diff_density_min         -1.2029
_refine_diff_density_rms         0.2641
_refine_ls_d_res_high            0.8447
_refine_ls_d_res_low             20.5461
_refine_ls_goodness_of_fit_ref   1.0915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0915
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.0019
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1408P)^2^+13.3408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2835
_refine_ls_wR_factor_ref         0.3251
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1685
_reflns_number_total             2509
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt02784g2.cif
_cod_data_source_block           3
_cod_database_code               7706288
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.746(14)
 0.254(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C11(H11a,H11b)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2a), C3(H3)
3.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c)
;
_olex2_submission_special_instructions 'No special instructions were received'