#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:26:44 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059776.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059776
loop_
_publ_author_name
'Chakraborty, Moumita'
'Mondal, Antu'
'Chattopadhyay, Shyamal Kumar'
_publ_section_title
;
 Structural divergence in binuclear Cu(ii) pyridoxal Schiff base complexes
 probed by co-ligands: catecholase mimetic activity and sulphide ion
 sensing
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12916
_journal_page_last               12925
_journal_paper_doi               10.1039/D0NJ00719F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C34 H38 Cu2 N8 O6 S2'
_chemical_formula_weight         845.94
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                97.782(15)
_cell_angle_beta                 99.514(12)
_cell_angle_gamma                107.237(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3934(12)
_cell_length_b                   9.3810(17)
_cell_length_c                   14.160(3)
_cell_measurement_reflns_used    4512
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.343
_cell_measurement_theta_min      2.318
_cell_volume                     907.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1721
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16580
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       ROD
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.012
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0100(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.550
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.550
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3580
_reflns_number_total             4512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00719f2.cif
_cod_data_source_block           MCCu13_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7059774--7059776.cif.

 Adding full bibliography for 7059774--7059776.cif.
;
_cod_database_code               7059776
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37999(5) 0.61040(4) 0.72099(3) 0.03068(15) Uani 1 1 d . . . . .
S1 S 0.19985(16) 0.94560(12) 0.93319(10) 0.0612(3) Uani 1 1 d . . . . .
O2 O 0.3219(3) 0.2824(2) 0.33195(17) 0.0320(5) Uani 1 1 d . . . . .
O1 O 0.2809(3) 0.7051(2) 0.62454(18) 0.0319(5) Uani 1 1 d . . . . .
N1 N 0.2986(3) 0.4131(3) 0.6284(2) 0.0276(6) Uani 1 1 d . . . . .
N4 N 0.5224(3) 0.5368(3) 0.8270(2) 0.0305(6) Uani 1 1 d . . . . .
N2 N 0.1967(4) 0.7389(3) 0.3751(2) 0.0366(7) Uani 1 1 d . . . . .
O3 O 0.2011(6) 0.9784(3) 0.2827(3) 0.0698(9) Uani 1 1 d . . . . .
H3 H 0.2273 1.0712 0.2946 0.105 Uiso 1 1 calc R U . . .
C9 C 0.2351(4) 0.5153(3) 0.4816(3) 0.0263(7) Uani 1 1 d . . . . .
C8 C 0.2487(4) 0.3969(3) 0.5352(2) 0.0264(7) Uani 1 1 d . . . . .
H8 H 0.2182 0.2995 0.4987 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1896(4) 0.4817(4) 0.3778(3) 0.0291(7) Uani 1 1 d . . . . .
C13 C 0.2542(4) 0.6632(3) 0.5316(2) 0.0253(6) Uani 1 1 d . . . . .
C12 C 0.2341(4) 0.7715(3) 0.4715(3) 0.0330(8) Uani 1 1 d . . . . .
N3 N 0.3415(5) 0.7576(4) 0.8198(2) 0.0496(9) Uani 1 1 d . . . . .
C15 C 0.1477(4) 0.3244(4) 0.3194(3) 0.0327(7) Uani 1 1 d . . . . .
H15A H 0.0472 0.2518 0.3410 0.039 Uiso 1 1 calc R U . . .
H15B H 0.1015 0.3224 0.2509 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2841(4) 0.8368(4) 0.8668(3) 0.0354(8) Uani 1 1 d . . . . .
C1 C 0.6798(4) 0.6359(4) 0.8875(3) 0.0351(8) Uani 1 1 d . . . . .
H1 H 0.7187 0.7360 0.8785 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1747(4) 0.5962(4) 0.3295(3) 0.0357(8) Uani 1 1 d . . . . .
H11 H 0.1482 0.5749 0.2616 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2966(5) 0.2723(4) 0.6655(3) 0.0370(8) Uani 1 1 d . . . . .
H7A H 0.4143 0.2501 0.6585 0.044 Uiso 1 1 calc R U . . .
H7B H 0.1874 0.1880 0.6262 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4614(4) 0.3921(4) 0.8416(3) 0.0340(8) Uani 1 1 d . . . . .
C6 C 0.2821(5) 0.2850(4) 0.7719(3) 0.0399(8) Uani 1 1 d . . . . .
H6A H 0.1731 0.3193 0.7801 0.048 Uiso 1 1 calc R U . . .
H6B H 0.2559 0.1849 0.7883 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2534(5) 0.9275(4) 0.5228(3) 0.0441(9) Uani 1 1 d . . . . .
H14A H 0.2630 0.9948 0.4771 0.066 Uiso 1 1 calc R U . . .
H14B H 0.3680 0.9646 0.5742 0.066 Uiso 1 1 calc R U . . .
H14C H 0.1417 0.9232 0.5500 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5645(5) 0.3474(4) 0.9169(3) 0.0423(9) Uani 1 1 d . . . . .
H4 H 0.5226 0.2474 0.9258 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7884(5) 0.5980(4) 0.9629(3) 0.0426(9) Uani 1 1 d . . . . .
H2 H 0.8996 0.6701 1.0027 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7287(5) 0.4511(5) 0.9781(3) 0.0470(10) Uani 1 1 d . . . . .
H3A H 0.7981 0.4223 1.0288 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2340(8) 0.9339(5) 0.1922(4) 0.0882(17) Uani 1 1 d . . . . .
H17A H 0.2006 0.9973 0.1491 0.132 Uiso 1 1 calc R U . . .
H17B H 0.1558 0.8298 0.1661 0.132 Uiso 1 1 calc R U . . .
H17C H 0.3686 0.9437 0.1981 0.132 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N3 88.57(11) . . ?
O1 Cu1 N1 92.09(10) . . ?
N3 Cu1 N1 153.63(13) . . ?
O1 Cu1 N4 171.30(10) . . ?
N3 Cu1 N4 89.48(12) . . ?
N1 Cu1 N4 93.42(11) . . ?
O1 Cu1 O2 82.19(9) . 2_666 ?
N3 Cu1 O2 111.14(12) . 2_666 ?
N1 Cu1 O2 95.04(9) . 2_666 ?
N4 Cu1 O2 90.63(9) . 2_666 ?
C15 O2 Cu1 129.23(19) . 2_666 ?
C13 O1 Cu1 126.35(17) . . ?
C8 N1 C7 115.8(3) . . ?
C8 N1 Cu1 124.3(2) . . ?
C7 N1 Cu1 120.0(2) . . ?
C5 N4 C1 118.6(3) . . ?
C5 N4 Cu1 122.9(2) . . ?
C1 N4 Cu1 118.4(2) . . ?
C12 N2 C11 119.2(3) . . ?
C17 O3 H3 109.5 . . ?
C10 C9 C13 119.4(3) . . ?
C10 C9 C8 119.8(3) . . ?
C13 C9 C8 120.6(3) . . ?
N1 C8 C9 126.4(3) . . ?
N1 C8 H8 116.8 . . ?
C9 C8 H8 116.8 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C15 119.0(3) . . ?
C9 C10 C15 122.8(3) . . ?
O1 C13 C9 125.7(3) . . ?
O1 C13 C12 118.1(3) . . ?
C9 C13 C12 116.2(3) . . ?
N2 C12 C13 123.3(3) . . ?
N2 C12 C14 119.7(3) . . ?
C13 C12 C14 117.0(3) . . ?
C16 N3 Cu1 166.9(3) . . ?
O2 C15 C10 109.8(2) . . ?
O2 C15 H15A 109.7 . . ?
C10 C15 H15A 109.7 . . ?
O2 C15 H15B 109.7 . . ?
C10 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N3 C16 S1 178.9(4) . . ?
N4 C1 C2 123.3(3) . . ?
N4 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
N2 C11 C10 123.6(3) . . ?
N2 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N1 C7 C6 112.6(3) . . ?
N1 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N4 C5 C4 120.6(3) . . ?
N4 C5 C6 116.6(3) . . ?
C4 C5 C6 122.9(3) . . ?
C5 C6 C7 113.7(3) . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.891(2) . ?
Cu1 N3 1.946(3) . ?
Cu1 N1 1.982(2) . ?
Cu1 N4 2.007(3) . ?
Cu1 O2 2.423(2) 2_666 ?
S1 C16 1.620(3) . ?
O2 C15 1.445(3) . ?
O2 Cu1 2.423(2) 2_666 ?
O1 C13 1.286(4) . ?
N1 C8 1.285(4) . ?
N1 C7 1.483(4) . ?
N4 C5 1.353(4) . ?
N4 C1 1.329(4) . ?
N2 C12 1.321(5) . ?
N2 C11 1.355(4) . ?
O3 C17 1.377(6) . ?
O3 H3 0.8200 . ?
C9 C10 1.421(5) . ?
C9 C13 1.426(4) . ?
C9 C8 1.446(4) . ?
C8 H8 0.9300 . ?
C10 C11 1.371(5) . ?
C10 C15 1.507(4) . ?
C13 C12 1.436(5) . ?
C12 C14 1.498(4) . ?
N3 C16 1.150(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C1 C2 1.379(5) . ?
C1 H1 0.9300 . ?
C11 H11 0.9300 . ?
C7 C6 1.518(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 C4 1.391(5) . ?
C5 C6 1.501(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C4 C3 1.377(5) . ?
C4 H4 0.9300 . ?
C2 C3 1.374(5) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
