#------------------------------------------------------------------------------
#$Date: 2021-01-06 05:06:51 +0200 (Wed, 06 Jan 2021) $
#$Revision: 260553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060247.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_7060247
loop_
_publ_author_name
'Ghosh, Soumen'
'Khan, Mehebub Ali'
'Bhattacharyya, Arghyadeep'
'Alam, Md. Akhtarul'
'Zangrando, Ennio'
'Guchhait, Nikhil'
_publ_section_title
;
 Cu(ii)-induced twisting of the biphenyl core: exploring the effect of
 structure and coordination environment of biphenyl-based chiral
 copper(ii) complexes on interaction with calf-thymus DNA
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20275
_journal_page_last               20284
_journal_paper_doi               10.1039/C9NJ06184C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C38 H31 Cu2 N6 O5, Cl O4'
_chemical_formula_sum            'C38 H31 Cl Cu2 N6 O9'
_chemical_formula_weight         878.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-14 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.90(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.29(4)
_cell_length_b                   9.937(15)
_cell_length_c                   17.57(3)
_cell_measurement_reflns_used    1738
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.08
_cell_measurement_theta_min      2.25
_cell_volume                     3897(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12893
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         1.825
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0889P)²+36.1695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2325
_reflns_number_total             3290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj06184c2.cif
_cod_data_source_block           shelx_CCDC2
_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_original_cell_volume        3895(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060247
_shelx_shelxl_version_number     2018/3
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cu Cu 0.57296(4) 0.29727(10) 0.65893(7) 0.0510(4) Uani 1 1 d D . . . .
N1 N 0.4966(3) 0.3688(6) 0.6262(4) 0.0433(15) Uani 1 1 d . . . . .
N2 N 0.4583(3) 0.2746(6) 0.6283(4) 0.0462(16) Uani 1 1 d . . . . .
H2 H 0.422867 0.292917 0.616545 0.069 Uiso 0.5 1 calc R U P . .
N3 N 0.6457(3) 0.1981(7) 0.6859(5) 0.0573(18) Uani 1 1 d . . . . .
O1 O 0.6001(3) 0.4612(5) 0.6374(4) 0.0561(15) Uani 1 1 d . . . . .
O2 O 0.5353(2) 0.1327(5) 0.6683(4) 0.0478(13) Uani 1 1 d . . . . .
C1 C 0.5704(4) 0.5742(9) 0.6135(5) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.5994(5) 0.6891(9) 0.6059(6) 0.066(3) Uani 1 1 d . . . . .
H2A H 0.638451 0.681025 0.619064 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5716(6) 0.8112(9) 0.5799(7) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.592289 0.885089 0.577214 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5127(6) 0.8262(9) 0.5573(7) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.493789 0.909440 0.538731 0.087 Uiso 1 1 calc R U . . .
C5 C 0.4827(5) 0.7180(9) 0.5625(6) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.442979 0.727951 0.546194 0.078 Uiso 1 1 calc R U . . .
C6 C 0.5106(4) 0.5917(8) 0.5919(5) 0.052(2) Uani 1 1 d . . . . .
C7 C 0.4765(4) 0.4877(8) 0.5989(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.437379 0.506712 0.582899 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6652(5) 0.0956(12) 0.7420(8) 0.095(4) Uani 1 1 d . . . . .
H8 H 0.642814 0.069239 0.766309 0.114 Uiso 1 1 calc R U . . .
C9 C 0.7158(6) 0.0268(14) 0.7661(11) 0.113(5) Uani 1 1 d . . . . .
H9 H 0.729214 -0.040685 0.809171 0.136 Uiso 1 1 calc R U . . .
C10 C 0.7464(5) 0.0577(14) 0.7266(9) 0.096(4) Uani 1 1 d . . . . .
H10 H 0.779890 0.007592 0.739537 0.115 Uiso 1 1 calc R U . . .
C11 C 0.7284(5) 0.1609(15) 0.6686(10) 0.102(4) Uani 1 1 d . . . . .
H11 H 0.749767 0.184275 0.641922 0.122 Uiso 1 1 calc R U . . .
C12 C 0.6776(5) 0.2316(10) 0.6492(8) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.665280 0.304141 0.609889 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4826(4) 0.1541(8) 0.6504(5) 0.0444(18) Uani 1 1 d . . . . .
C14 C 0.4438(4) 0.0425(7) 0.6482(5) 0.0444(18) Uani 1 1 d . . . . .
C15 C 0.3839(4) 0.0379(10) 0.5807(6) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.367939 0.107295 0.538912 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3475(5) -0.0663(11) 0.5738(8) 0.073(3) Uani 1 1 d . . . . .
H16 H 0.307294 -0.068478 0.528196 0.087 Uiso 1 1 calc R U . . .
C17 C 0.3726(5) -0.1685(10) 0.6370(8) 0.076(3) Uani 1 1 d . . . . .
H17 H 0.348521 -0.240115 0.633209 0.092 Uiso 1 1 calc R U . . .
C18 C 0.4319(5) -0.1671(9) 0.7052(7) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.447286 -0.237566 0.746248 0.074 Uiso 1 1 calc R U . . .
C19 C 0.4687(3) -0.0620(7) 0.7132(5) 0.0434(18) Uani 1 1 d . . . . .
O1W O 0.6211(8) 0.3423(17) 0.8231(12) 0.079(5) Uani 0.5 1 d G U P A 2
H2B H 0.657923 0.361572 0.857782 0.119 Uiso 0.5 1 d DG U P A 2
H2C H 0.611664 0.301146 0.856317 0.119 Uiso 0.5 1 d DG U P A 2
Cl1_1 Cl 0.6844(3) 0.4077(6) 0.9215(5) 0.0961(19) Uani 0.5 1 d D U P B 1
O3_1 O 0.7351(8) 0.351(2) 0.9229(17) 0.177(7) Uani 0.5 1 d D U P B 1
O4_1 O 0.6300(9) 0.394(3) 0.8366(13) 0.178(9) Uani 0.5 1 d D U P B 1
O5_1 O 0.6809(11) 0.357(2) 0.9946(13) 0.185(8) Uani 0.5 1 d D U P B 1
O6_1 O 0.6984(10) 0.5495(15) 0.9418(18) 0.200(8) Uani 0.5 1 d D U P B 1
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'
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'
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'
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 Cu N1 93.8(3) . . ?
O1 Cu O2 173.0(2) . . ?
N1 Cu O2 80.8(3) . . ?
O1 Cu N3 93.3(3) . . ?
N1 Cu N3 171.7(3) . . ?
O2 Cu N3 91.8(3) . . ?
O1 Cu O1W 93.5(4) . . ?
N1 Cu O1W 95.2(5) . . ?
O2 Cu O1W 91.3(4) . . ?
N3 Cu O1W 88.7(5) . . ?
C7 N1 N2 118.0(7) . . ?
C7 N1 Cu 128.2(6) . . ?
N2 N1 Cu 113.7(5) . . ?
C13 N2 N1 112.0(6) . . ?
C13 N2 H2 124.0 . . ?
N1 N2 H2 124.0 . . ?
C8 N3 C12 117.1(9) . . ?
C8 N3 Cu 120.7(7) . . ?
C12 N3 Cu 122.2(7) . . ?
C1 O1 Cu 125.5(5) . . ?
C13 O2 Cu 111.9(5) . . ?
O1 C1 C2 117.6(8) . . ?
O1 C1 C6 125.6(8) . . ?
C2 C1 C6 116.8(8) . . ?
C3 C2 C1 121.9(10) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 120.7(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.5(9) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.4(10) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 116.9(8) . . ?
C5 C6 C1 119.7(8) . . ?
C7 C6 C1 123.3(8) . . ?
N1 C7 C6 123.4(8) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N3 C8 C9 123.8(11) . . ?
N3 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C10 C9 C8 118.7(13) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 120.0(11) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 118.7(11) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 121.5(11) . . ?
N3 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O2 C13 N2 121.6(7) . . ?
O2 C13 C14 121.7(7) . . ?
N2 C13 C14 116.7(7) . . ?
C15 C14 C19 119.9(8) . . ?
C15 C14 C13 119.9(8) . . ?
C19 C14 C13 120.1(7) . . ?
C16 C15 C14 121.7(10) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 117.9(10) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 122.0(9) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.5(9) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 118.0(8) . . ?
C18 C19 C19 119.4(7) . 2_656 ?
C14 C19 C19 122.6(6) . 2_656 ?
Cu O1W H2B 123.9 . . ?
Cu O1W H2C 123.5 . . ?
H2B O1W H2C 104.5 . . ?
O4_1 Cl1_1 O5_1 113.5(14) . . ?
O4_1 Cl1_1 O3_1 113.0(15) . . ?
O5_1 Cl1_1 O3_1 110.4(13) . . ?
O4_1 Cl1_1 O6_1 109.5(14) . . ?
O5_1 Cl1_1 O6_1 104.5(13) . . ?
O3_1 Cl1_1 O6_1 105.2(12) . . ?
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
Cu O1 1.894(6) . ?
Cu N1 1.909(7) . ?
Cu O2 1.963(6) . ?
Cu N3 1.974(7) . ?
Cu O1W 2.502(18) . ?
N1 C7 1.279(10) . ?
N1 N2 1.390(9) . ?
N2 C13 1.316(10) . ?
N2 H2 0.8600 . ?
N3 C8 1.317(12) . ?
N3 C12 1.342(12) . ?
O1 C1 1.304(10) . ?
O2 C13 1.266(9) . ?
C1 C2 1.418(12) . ?
C1 C6 1.420(12) . ?
C2 C3 1.364(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.389(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.416(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.348(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.346(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.344(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(15) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.494(11) . ?
C14 C15 1.383(12) . ?
C14 C19 1.420(10) . ?
C15 C16 1.372(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(11) . ?
C18 H18 0.9300 . ?
C19 C19 1.459(16) 2_656 ?
O1W H2B 0.8501 . ?
O1W H2C 0.8499 . ?
Cl1_1 O4_1 1.426(13) . ?
Cl1_1 O5_1 1.429(13) . ?
Cl1_1 O3_1 1.431(13) . ?
Cl1_1 O6_1 1.452(13) . ?
