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_7706289
_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 H16 Cl Cu N5 O'
_chemical_formula_sum            'C12 H16 Cl Cu N5 O'
_chemical_formula_weight         345.29
_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             2020-10-04
_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                 97.62(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.10(2)
_cell_length_b                   8.630(14)
_cell_length_c                   13.62(2)
_cell_measurement_reflns_used    4512
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.80
_cell_volume                     1526(4)
_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      290.29
_diffrn_measured_fraction_theta_full 0.9789
_diffrn_measured_fraction_theta_max 0.9789
_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_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34951
_diffrn_reflns_theta_full        29.6536
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.5026
_exptl_crystal_description       block
_exptl_crystal_F_000             710.1222
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   0.607
_exptl_transmission_factor_min   0.539
_refine_diff_density_max         1.4758
_refine_diff_density_min         -1.0769
_refine_diff_density_rms         0.2128
_refine_ls_d_res_high            0.7183
_refine_ls_d_res_low             7.2715
_refine_ls_goodness_of_fit_ref   1.1214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1214
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+1.1091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2486
_reflns_number_total             4228
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt02784g2.cif
_cod_data_source_block           2-new
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7706289
_olex2_refinement_description
;
1. 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
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C8(H8a,H8b), C11(H11a,H11b), C10(H10a,H10b)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C3(H3), C2(H2a)
2.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c)
;
_olex2_submission_special_instructions 'No special instructions were received'