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_7059359
_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         'C25 H22 Mn N5 O7, C H4 O'
_chemical_formula_sum            'C26 H26 Mn N5 O8'
_chemical_formula_weight         591.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-17
_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                90
_cell_angle_beta                 95.07(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.161(2)
_cell_length_b                   12.523(3)
_cell_length_c                   17.883(4)
_cell_measurement_reflns_used    1796
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.3840
_cell_measurement_theta_min      3.6790
_cell_volume                     2712.8(10)
_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
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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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -90.00  -63.00   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  178.0000   60.0000 18

  2 omega   36.00   93.00   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512   77.0000   90.0000 38

  3 omega   38.00   69.50   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  178.0000 -120.0000 21

  4 omega   -2.00   95.50   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512   77.0000   30.0000 65

  5 omega   41.00   72.50   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  178.0000  -30.0000 21
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0172647000
_diffrn_orient_matrix_UB_12      -0.0251344000
_diffrn_orient_matrix_UB_13      -0.0326281000
_diffrn_orient_matrix_UB_21      0.0515115000
_diffrn_orient_matrix_UB_22      -0.0123573000
_diffrn_orient_matrix_UB_23      0.0197098000
_diffrn_orient_matrix_UB_31      -0.0216454000
_diffrn_orient_matrix_UB_32      -0.0492719000
_diffrn_orient_matrix_UB_33      0.0115249000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.1177
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9625
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.166
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62733
_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            brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0404P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2334
_reflns_number_total             4746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05948b2.cif
_cod_data_source_block           songxq_60401mn_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7059357--7059359.cif.'
_cod_original_cell_volume        2712.9(9)
_cod_database_code               7059359
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C26 H26 N5 O8'
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.880
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Rotating group:
 O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C20(H20), C21(H21), C23(H23), C24(H24)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O8(H8)
;
_shelx_res_checksum              71771
_olex2_submission_special_instructions 'No special instructions were received'