Tuned structure and DNA binding properties of metal complexes based on a new 4-acylpyrazolone derivative
Xi, Wei; Song, Fu-Qiang; Xia, Xue-Li; Song, Xue-Qin; New Journal of Chemistry 44 (2020) 2281–2290; doi:10.1039/C9NJ05948B

data_7059358
_publ_section_title
;
 Tuned structure and DNA binding properties of metal complexes based on a
 new 4-acylpyrazolone derivative
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2281
_journal_page_last               2290
_journal_paper_doi               10.1039/C9NJ05948B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '2(C25 H21 Cu N5 O6), 2(C H4 O)'
_chemical_formula_sum            'C52 H50 Cu2 N10 O14'
_chemical_formula_weight         1166.12
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                114.677(6)
_cell_angle_beta                 91.405(4)
_cell_angle_gamma                102.244(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7140(5)
_cell_length_b                   11.3202(6)
_cell_length_c                   11.9538(7)
_cell_measurement_reflns_used    4412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6720
_cell_measurement_theta_min      3.4660
_cell_volume                     1276.96(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -19.00   26.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  -99.0000 -150.0000 45

  2 omega  -79.00  -35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  -38.0000 -150.0000 44

  3 omega    0.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075   57.0000   90.0000 91

  4 omega  -50.00   -3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075  -77.0000 -150.0000 47

  5 omega   47.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075  178.0000  -90.0000 45

  6 omega   47.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075  178.0000 -150.0000 55

  7 omega  -48.00   49.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075  -57.0000  -60.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0003600000
_diffrn_orient_matrix_UB_12      -0.0690294000
_diffrn_orient_matrix_UB_13      -0.0285856000
_diffrn_orient_matrix_UB_21      -0.0681622000
_diffrn_orient_matrix_UB_22      -0.0169129000
_diffrn_orient_matrix_UB_23      -0.0119308000
_diffrn_orient_matrix_UB_31      0.0043203000
_diffrn_orient_matrix_UB_32      0.0025685000
_diffrn_orient_matrix_UB_33      -0.0580942000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8642
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         3.044
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0415
_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/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4101
_reflns_number_total             4735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05948b2.cif
_cod_data_source_block           songxq_0512_1
_cod_depositor_comments
'Adding full bibliography for 7059357--7059359.cif.'
_cod_original_cell_volume        1276.96(13)
_cod_database_code               7059358
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-H6A
 0.85 with sigma of 0.01
 C25-H6A
 1.877851 with sigma of 0.02
 Cu1-H6A
 2.532732 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C23(H23), C22(H22), C21(H21), C20(H20)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
3.c Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O7(H7)
;
_shelx_res_checksum              26864
_olex2_date_sample_data_collection 1400126493.03
_olex2_submission_special_instructions 'No special instructions were received'