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
Ghosh, Soumen; Khan, Mehebub Ali; Bhattacharyya, Arghyadeep; Alam, Md. Akhtarul; Zangrando, Ennio; Guchhait, Nikhil; New Journal of Chemistry 44 (2020) 20275–20284; doi:10.1039/C9NJ06184C

data_7060246
_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         'C46 H33 Cu2 N6 O4, Cl O4'
_chemical_formula_sum            'C46 H33 Cl Cu2 N6 O8'
_chemical_formula_weight         960.31
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-01-28
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.01.20 svn.r60d3a05a for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-05-04 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.1070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0869(4)
_cell_length_b                   23.3791(7)
_cell_length_c                   14.8644(4)
_cell_measurement_reflns_used    1279
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.04
_cell_measurement_theta_min      2.30
_cell_volume                     4083.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.733
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9347
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+1.7565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7278
_reflns_number_total             9347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06184c2.cif
_cod_data_source_block           1
_cod_database_code               7060246
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 Cl1-O5 \\sim Cl1A-O5A
 with sigma of 0.02
 Cl1-O6 \\sim Cl1A-O6A
 with sigma of 0.02
 Cl1-O7 \\sim Cl1A-O7A
 with sigma of 0.02
 Cl1-O8 \\sim Cl1A-O8A
 with sigma of 0.02
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O5-O7 \\sim O5A-O7A
 with sigma of 0.04
 O5-O8 \\sim O5A-O8A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O5-O6 \\sim O5A-O6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O5) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq,
Uanis(O7A) \\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl1A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(Cl1)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C18(H18), C17(H17), C16(H16), C15(H15), C23(H23), C22(H22), C21(H21),
 C20(H20), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C35(H35), C34(H34),
  C29(H29), C30(H30), C31(H31), C32(H32), C10(H10), C9(H9), C2(H2A), C3(H3),
 C4(H4), C5(H5), C46(H46), C45(H45), C44(H44), C43(H43), C42(H42)
;
_shelx_res_checksum              1258
_olex2_submission_special_instructions 'No special instructions were received'