#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:26:44 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059775.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_7059775
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 H30 Cu2 N12 O6'
_chemical_formula_weight         829.80
_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                90.226(6)
_cell_angle_beta                 106.242(7)
_cell_angle_gamma                99.481(6)
_cell_formula_units_Z            1
_cell_length_a                   9.1404(12)
_cell_length_b                   9.9798(10)
_cell_length_c                   10.3571(14)
_cell_measurement_reflns_used    3518
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.996
_cell_measurement_theta_min      2.356
_cell_volume                     893.42(19)
_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      301(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0820
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.356
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  1.051
_exptl_absorpt_correction_T_min  1.024
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       ROD
_exptl_crystal_F_000             424.0
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.030(2)
_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   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0341
_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)+(0.0539P)²+0.6449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3351
_reflns_number_total             3518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00719f2.cif
_cod_data_source_block           Cu15_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               7059775
_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
Cu2 Cu 0.42908(3) 0.31450(3) 0.38305(3) 0.03038(13) Uani 1 1 d . . . . .
O1 O 0.3405(2) 0.27302(17) 0.52659(17) 0.0360(4) Uani 1 1 d . . . . .
O2 O 0.72273(19) -0.09496(17) 0.71166(18) 0.0381(4) Uani 1 1 d . . . . .
N1 N 0.6232(2) 0.25319(19) 0.48084(19) 0.0288(4) Uani 1 1 d . . . . .
N2 N 0.4949(2) 0.34498(19) 0.21417(19) 0.0315(4) Uani 1 1 d . . . . .
N6 N 0.2857(2) 0.0297(2) 0.7663(2) 0.0363(4) Uani 1 1 d . . . . .
N4 N 0.0755(3) 0.5723(3) 0.2384(2) 0.0456(5) Uani 1 1 d . . . . .
C4 C 0.5452(3) 0.0414(2) 0.7533(2) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.2595(3) 0.1195(2) 0.6724(2) 0.0336(5) Uani 1 1 d . . . . .
C9 C 0.7652(3) 0.2890(3) 0.4380(2) 0.0349(5) Uani 1 1 d . . . . .
H9A H 0.7785 0.2118 0.3879 0.042 Uiso 1 1 calc R U . . .
H9B H 0.8539 0.3092 0.5170 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3750(3) 0.1794(2) 0.6108(2) 0.0288(4) Uani 1 1 d . . . . .
C16 C 0.1834(3) 0.5000(2) 0.2737(2) 0.0320(5) Uani 1 1 d . . . . .
N3 N 0.2754(3) 0.4360(2) 0.3192(2) 0.0461(6) Uani 1 1 d . . . . .
C3 C 0.5172(3) 0.1335(2) 0.6475(2) 0.0281(4) Uani 1 1 d . . . . .
C5 C 0.4271(3) -0.0051(2) 0.8070(2) 0.0346(5) Uani 1 1 d . . . . .
H5 H 0.4455 -0.0648 0.8762 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6441(3) 0.3773(2) 0.2158(2) 0.0339(5) Uani 1 1 d . . . . .
C17 C 0.0486(3) 0.6336(2) 0.1246(3) 0.0348(5) Uani 1 1 d . . . . .
C8 C 0.6367(3) 0.1798(2) 0.5839(2) 0.0286(4) Uani 1 1 d . . . . .
H8 H 0.7325 0.1543 0.6210 0.034 Uiso 1 1 calc R U . . .
O3 O 0.0164(3) 0.8673(3) 0.8084(3) 0.0880(10) Uani 1 1 d . . . . .
C15 C 0.3864(3) 0.3169(2) 0.0953(2) 0.0375(5) Uani 1 1 d . . . . .
H15 H 0.2829 0.2975 0.0940 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6993(3) -0.0028(2) 0.8078(2) 0.0353(5) Uani 1 1 d . . . . .
H7A H 0.7812 0.0761 0.8264 0.042 Uiso 1 1 calc R U . . .
H7B H 0.7028 -0.0472 0.8915 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7592(3) 0.4106(3) 0.3510(3) 0.0384(5) Uani 1 1 d . . . . .
H10A H 0.7319 0.4841 0.3961 0.046 Uiso 1 1 calc R U . . .
H10B H 0.8608 0.4416 0.3394 0.046 Uiso 1 1 calc R U . . .
N5 N 0.0145(3) 0.6906(3) 0.0289(3) 0.0613(7) Uani 1 1 d . . . . .
C12 C 0.6872(3) 0.3763(3) 0.0979(3) 0.0435(6) Uani 1 1 d . . . . .
H12 H 0.7910 0.3971 0.1006 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1030(3) 0.1599(3) 0.6292(3) 0.0499(7) Uani 1 1 d . . . . .
H6A H 0.0325 0.0995 0.6648 0.075 Uiso 1 1 calc R U . . .
H6B H 0.0661 0.1548 0.5327 0.075 Uiso 1 1 calc R U . . .
H6C H 0.1101 0.2514 0.6625 0.075 Uiso 1 1 calc R U . . .
C14 C 0.4230(4) 0.3159(3) -0.0247(3) 0.0457(6) Uani 1 1 d . . . . .
H14 H 0.3455 0.2963 -0.1057 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5755(4) 0.3442(3) -0.0232(3) 0.0497(7) Uani 1 1 d . . . . .
H13 H 0.6030 0.3417 -0.1030 0.060 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'
Cl Cl 0.1484 0.1585 '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 Cu2 N1 92.17(7) . . ?
O1 Cu2 N3 87.80(8) . . ?
N1 Cu2 N3 159.98(10) . . ?
O1 Cu2 N2 172.06(8) . . ?
N1 Cu2 N2 93.26(8) . . ?
N3 Cu2 N2 89.08(9) . . ?
O1 Cu2 O2 83.14(7) . 2_656 ?
N1 Cu2 O2 98.72(7) . 2_656 ?
N3 Cu2 O2 101.15(9) . 2_656 ?
N2 Cu2 O2 90.31(7) . 2_656 ?
C2 O1 Cu2 124.58(14) . . ?
C7 O2 Cu2 129.57(14) . 2_656 ?
C8 N1 C9 114.98(19) . . ?
C8 N1 Cu2 123.84(16) . . ?
C9 N1 Cu2 121.18(14) . . ?
C11 N2 C15 118.9(2) . . ?
C11 N2 Cu2 122.57(16) . . ?
C15 N2 Cu2 118.08(17) . . ?
C1 N6 C5 118.8(2) . . ?
C16 N4 C17 122.1(2) . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 C7 119.8(2) . . ?
C3 C4 C7 122.3(2) . . ?
N6 C1 C2 122.6(2) . . ?
N6 C1 C6 118.6(2) . . ?
C2 C1 C6 118.8(2) . . ?
N1 C9 C10 111.80(19) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
O1 C2 C3 125.1(2) . . ?
O1 C2 C1 117.5(2) . . ?
C3 C2 C1 117.4(2) . . ?
N3 C16 N4 172.0(3) . . ?
C16 N3 Cu2 174.8(2) . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 C8 121.71(19) . . ?
C4 C3 C8 119.5(2) . . ?
N6 C5 C4 124.2(2) . . ?
N6 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C11 C12 121.1(2) . . ?
N2 C11 C10 116.4(2) . . ?
C12 C11 C10 122.5(2) . . ?
N5 C17 N4 173.8(3) . . ?
N1 C8 C3 126.1(2) . . ?
N1 C8 H8 117.0 . . ?
C3 C8 H8 117.0 . . ?
N2 C15 C14 122.2(3) . . ?
N2 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
O2 C7 C4 109.83(18) . . ?
O2 C7 H7A 109.7 . . ?
C4 C7 H7A 109.7 . . ?
O2 C7 H7B 109.7 . . ?
C4 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C11 C10 C9 111.9(2) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
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
Cu2 O1 1.8988(16) . ?
Cu2 N1 1.9766(19) . ?
Cu2 N3 1.982(2) . ?
Cu2 N2 2.0115(19) . ?
Cu2 O2 2.4306(17) 2_656 ?
O1 C2 1.297(3) . ?
O2 C7 1.436(3) . ?
O2 Cu2 2.4307(17) 2_656 ?
N1 C8 1.286(3) . ?
N1 C9 1.476(3) . ?
N2 C11 1.344(3) . ?
N2 C15 1.342(3) . ?
N6 C1 1.324(3) . ?
N6 C5 1.347(3) . ?
N4 C16 1.290(3) . ?
N4 C17 1.310(3) . ?
C4 C5 1.365(3) . ?
C4 C3 1.428(3) . ?
C4 C7 1.503(3) . ?
C1 C2 1.432(3) . ?
C1 C6 1.497(3) . ?
C9 C10 1.513(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 C3 1.402(3) . ?
C16 N3 1.138(3) . ?
C3 C8 1.442(3) . ?
C5 H5 0.9300 . ?
C11 C12 1.385(3) . ?
C11 C10 1.495(3) . ?
C17 N5 1.138(3) . ?
C8 H8 0.9300 . ?
C15 C14 1.375(4) . ?
C15 H15 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14 C13 1.371(4) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
