#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:32:16 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059483.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_7059483
loop_
_publ_author_name
'Mondal, Antu'
'Das, Chandrima'
'Corbella, Montse'
'Bauzá, Antonio'
'Frontera, Antonio'
'Saha, Moumita'
'Mondal, Sanchaita'
'Das Saha, Krishna'
'Chattopadhyay, Shyamal Kumar'
_publ_section_title
;
 Biological promiscuity of a binuclear Cu(ii) complex of aminoguanidine
 Schiff base: DNA binding, anticancer activity and histidine sensing
 ability of the complex
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7319
_journal_page_last               7328
_journal_paper_doi               10.1039/C9NJ05712A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C16 H18 Cl2 Cu2 N8 O10'
_chemical_formula_weight         680.38
_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
;
2019-09-25 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                109.692(9)
_cell_angle_beta                 102.822(8)
_cell_angle_gamma                94.425(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0088(12)
_cell_length_b                   10.6117(17)
_cell_length_c                   14.9158(17)
_cell_measurement_reflns_used    4499
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      2.645
_cell_volume                     1147.7(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 0.999
_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  0.1176
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26942
_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         26.000
_diffrn_reflns_theta_min         2.645
_exptl_absorpt_coefficient_mu    2.160
_exptl_absorpt_correction_T_max  1.095
_exptl_absorpt_correction_T_min  1.057
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_description       SQUARE
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0137(17)
_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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0589
_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)+(0.0783P)²+3.9511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3974
_reflns_number_total             4499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05712a2.cif
_cod_data_source_block           AMCu13_0m
_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 7059483.cif.

 Adding full bibliography for 7059483.cif.
;
_cod_database_code               7059483
_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 0.74375(7) 0.67176(6) 0.32801(4) 0.0298(2) Uani 1 1 d . . . . .
Cu1 Cu 0.53358(7) 0.40838(5) 0.18688(4) 0.0299(2) Uani 1 1 d . . . . .
Cl1 Cl 0.41828(17) 0.89764(13) 0.29459(10) 0.0414(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1174(2) 0.85492(17) 0.78645(10) 0.0540(4) Uani 1 1 d . . . . .
O1 O 0.6926(4) 0.5546(3) 0.1882(2) 0.0322(7) Uani 1 1 d . . . . .
O2 O 0.5403(5) 0.5480(3) 0.3113(2) 0.0361(8) Uani 1 1 d . . . . .
N1 N 0.5357(5) 0.2963(4) 0.0550(3) 0.0274(8) Uani 1 1 d . . . . .
N5 N 0.7687(5) 0.7451(4) 0.4697(3) 0.0311(8) Uani 1 1 d . . . . .
N2 N 0.4442(6) 0.1690(4) 0.0271(3) 0.0350(9) Uani 1 1 d . . . . .
H2 H 0.4358 0.1064 -0.0290 0.042 Uiso 1 1 calc R U . . .
N4 N 0.3993(6) 0.2470(4) 0.1800(3) 0.0390(10) Uani 1 1 d . . . . .
H4 H 0.3634 0.2402 0.2286 0.047 Uiso 1 1 calc R U . . .
N6 N 0.9290(5) 0.8224(5) 0.5196(3) 0.0402(10) Uani 1 1 d . . . . .
H6 H 0.9610 0.8603 0.5828 0.048 Uiso 1 1 calc R U . . .
N8 N 0.9718(5) 0.7766(4) 0.3678(3) 0.0382(9) Uani 1 1 d . . . . .
H8 H 1.0277 0.7839 0.3263 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6599(6) 0.7287(5) 0.5173(3) 0.0317(10) Uani 1 1 d . . . . .
H15 H 0.6918 0.7719 0.5856 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6057(6) 0.3300(5) -0.0048(3) 0.0320(10) Uani 1 1 d . . . . .
H7 H 0.5913 0.2656 -0.0675 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4348(6) 0.5616(5) 0.3718(3) 0.0306(9) Uani 1 1 d . . . . .
N7 N 1.1912(6) 0.9088(5) 0.5097(4) 0.0494(12) Uani 1 1 d . . . . .
H7A H 1.2628 0.9214 0.4771 0.059 Uiso 1 1 calc R U . . .
H7B H 1.2208 0.9438 0.5731 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7048(6) 0.4607(5) 0.0189(3) 0.0304(10) Uani 1 1 d . . . . .
C1 C 0.7436(6) 0.5679(5) 0.1115(3) 0.0285(9) Uani 1 1 d . . . . .
N3 N 0.2679(8) 0.0306(5) 0.0693(4) 0.0591(14) Uani 1 1 d . . . . .
H3A H 0.2179 0.0137 0.1104 0.071 Uiso 1 1 calc R U . . .
H3B H 0.2531 -0.0295 0.0114 0.071 Uiso 1 1 calc R U . . .
C12 C 0.2131(8) 0.5797(5) 0.4945(4) 0.0434(13) Uani 1 1 d . . . . .
H12 H 0.1397 0.5840 0.5354 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7668(6) 0.4824(6) -0.0571(4) 0.0360(11) Uani 1 1 d . . . . .
H5 H 0.7424 0.4123 -0.1183 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4907(6) 0.6470(4) 0.4712(3) 0.0304(9) Uani 1 1 d . . . . .
C11 C 0.1579(7) 0.4998(5) 0.3964(4) 0.0417(12) Uani 1 1 d . . . . .
H11 H 0.0455 0.4513 0.3705 0.050 Uiso 1 1 calc R U . . .
C16 C 1.0339(6) 0.8348(5) 0.4618(4) 0.0353(11) Uani 1 1 d . . . . .
C4 C 0.8622(6) 0.6043(6) -0.0435(4) 0.0407(12) Uani 1 1 d . . . . .
H4A H 0.9030 0.6161 -0.0943 0.049 Uiso 1 1 calc R U . . .
O4 O 0.5656(8) 0.8406(6) 0.2755(5) 0.0927(19) Uani 1 1 d . . . . .
C10 C 0.2670(7) 0.4904(5) 0.3351(4) 0.0385(11) Uani 1 1 d . . . . .
H10 H 0.2272 0.4357 0.2686 0.046 Uiso 1 1 calc R U . . .
C2 C 0.8363(6) 0.6918(5) 0.1229(4) 0.0369(11) Uani 1 1 d . . . . .
H2A H 0.8582 0.7642 0.1827 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3772(8) 0.6532(5) 0.5316(4) 0.0384(11) Uani 1 1 d . . . . .
H13 H 0.4144 0.7082 0.5981 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3673(7) 0.1490(5) 0.0953(4) 0.0374(11) Uani 1 1 d . . . . .
C3 C 0.8961(6) 0.7085(6) 0.0471(4) 0.0413(12) Uani 1 1 d . . . . .
H3 H 0.9602 0.7913 0.0571 0.050 Uiso 1 1 calc R U . . .
O7 O -0.0476(12) 0.8763(11) 0.7470(7) 0.159(4) Uani 1 1 d . . . . .
O10 O 0.1760(10) 0.7768(12) 0.7146(7) 0.214(7) Uani 1 1 d . . . . .
O8 O 0.0969(14) 0.7887(13) 0.8481(9) 0.188(5) Uani 1 1 d . . . . .
O6 O 0.2748(11) 0.8247(13) 0.2446(11) 0.296(11) Uani 1 1 d . . . . .
O5 O 0.4373(19) 1.0227(13) 0.2908(14) 0.236(8) Uani 1 1 d . . . . .
O3 O 0.4298(14) 0.9366(18) 0.3914(8) 0.223(7) Uani 1 1 d . . . . .
O9 O 0.2432(12) 0.9667(9) 0.8482(5) 0.143(3) Uani 1 1 d . . . . .
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
N8 Cu2 O2 165.97(17) . . ?
N8 Cu2 N5 81.88(18) . . ?
O2 Cu2 N5 89.71(15) . . ?
N8 Cu2 O1 109.01(16) . . ?
O2 Cu2 O1 77.53(13) . . ?
N5 Cu2 O1 165.12(16) . . ?
N4 Cu1 O1 171.80(17) . . ?
N4 Cu1 N1 82.54(17) . . ?
O1 Cu1 N1 92.37(15) . . ?
N4 Cu1 O2 107.18(16) . . ?
O1 Cu1 O2 78.41(13) . . ?
N1 Cu1 O2 169.48(16) . . ?
O6 Cl1 O3 110.8(9) . . ?
O6 Cl1 O5 114.7(11) . . ?
O3 Cl1 O5 97.0(10) . . ?
O6 Cl1 O4 115.6(5) . . ?
O3 Cl1 O4 109.3(6) . . ?
O5 Cl1 O4 107.8(6) . . ?
O10 Cl2 O8 109.4(9) . . ?
O10 Cl2 O7 109.3(6) . . ?
O8 Cl2 O7 105.8(7) . . ?
O10 Cl2 O9 110.6(5) . . ?
O8 Cl2 O9 102.3(6) . . ?
O7 Cl2 O9 118.8(7) . . ?
C1 O1 Cu1 127.6(3) . . ?
C1 O1 Cu2 132.8(3) . . ?
Cu1 O1 Cu2 99.58(14) . . ?
C9 O2 Cu2 127.6(3) . . ?
C9 O2 Cu1 131.8(3) . . ?
Cu2 O2 Cu1 100.60(14) . . ?
C7 N1 N2 120.7(4) . . ?
C7 N1 Cu1 127.8(3) . . ?
N2 N1 Cu1 111.5(3) . . ?
C15 N5 N6 120.0(4) . . ?
C15 N5 Cu2 128.9(3) . . ?
N6 N5 Cu2 111.1(3) . . ?
C8 N2 N1 114.8(4) . . ?
C8 N2 H2 122.6 . . ?
N1 N2 H2 122.6 . . ?
C8 N4 Cu1 113.7(4) . . ?
C8 N4 H4 123.1 . . ?
Cu1 N4 H4 123.1 . . ?
C16 N6 N5 115.2(4) . . ?
C16 N6 H6 122.4 . . ?
N5 N6 H6 122.4 . . ?
C16 N8 Cu2 114.3(4) . . ?
C16 N8 H8 122.9 . . ?
Cu2 N8 H8 122.9 . . ?
N5 C15 C14 123.6(4) . . ?
N5 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
N1 C7 C6 124.2(4) . . ?
N1 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
O2 C9 C10 119.5(4) . . ?
O2 C9 C14 121.5(4) . . ?
C10 C9 C14 119.0(4) . . ?
C16 N7 H7A 120.0 . . ?
C16 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 C7 116.7(4) . . ?
C1 C6 C7 125.0(4) . . ?
O1 C1 C2 119.2(4) . . ?
O1 C1 C6 122.0(4) . . ?
C2 C1 C6 118.8(4) . . ?
C8 N3 H3A 120.0 . . ?
C8 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C4 C5 C6 122.0(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C9 C14 C13 118.9(5) . . ?
C9 C14 C15 124.3(4) . . ?
C13 C14 C15 116.8(4) . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N8 C16 N7 127.0(5) . . ?
N8 C16 N6 117.4(5) . . ?
N7 C16 N6 115.7(5) . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C12 C13 C14 121.2(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
N4 C8 N3 125.6(5) . . ?
N4 C8 N2 117.3(5) . . ?
N3 C8 N2 117.1(5) . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
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
Cu2 N8 1.920(4) . ?
Cu2 O2 1.927(3) . ?
Cu2 N5 1.947(4) . ?
Cu2 O1 1.964(3) . ?
Cu1 N4 1.909(4) . ?
Cu1 O1 1.923(3) . ?
Cu1 N1 1.931(4) . ?
Cu1 O2 1.932(3) . ?
Cl1 O6 1.253(8) . ?
Cl1 O3 1.340(9) . ?
Cl1 O5 1.346(10) . ?
Cl1 O4 1.408(5) . ?
Cl2 O10 1.319(7) . ?
Cl2 O8 1.360(9) . ?
Cl2 O7 1.391(8) . ?
Cl2 O9 1.392(6) . ?
O1 C1 1.342(5) . ?
O2 C9 1.349(5) . ?
N1 C7 1.281(6) . ?
N1 N2 1.367(6) . ?
N5 C15 1.276(6) . ?
N5 N6 1.370(6) . ?
N2 C8 1.365(6) . ?
N2 H2 0.8600 . ?
N4 C8 1.293(6) . ?
N4 H4 0.8600 . ?
N6 C16 1.359(7) . ?
N6 H6 0.8600 . ?
N8 C16 1.286(7) . ?
N8 H8 0.8600 . ?
C15 C14 1.436(7) . ?
C15 H15 0.9300 . ?
C7 C6 1.433(7) . ?
C7 H7 0.9300 . ?
C9 C10 1.384(7) . ?
C9 C14 1.398(6) . ?
N7 C16 1.335(6) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
C6 C5 1.411(6) . ?
C6 C1 1.412(6) . ?
C1 C2 1.396(7) . ?
N3 C8 1.320(7) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C12 C13 1.367(8) . ?
C12 C11 1.369(8) . ?
C12 H12 0.9300 . ?
C5 C4 1.378(8) . ?
C5 H5 0.9300 . ?
C14 C13 1.407(7) . ?
C11 C10 1.384(7) . ?
C11 H11 0.9300 . ?
C4 C3 1.380(8) . ?
C4 H4A 0.9300 . ?
C10 H10 0.9300 . ?
C2 C3 1.379(7) . ?
C2 H2A 0.9300 . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
