The synthesis, characterization, DNA/BSA/HSA interactions, molecular modeling, antibacterial properties, and in vitro cytotoxic activities of novel parent and niosome nano-encapsulated Ho(iii) complexes
Yinhua, Deng; Foroughi, Mohammad Mehdi; Aramesh-Boroujeni, Zahra; Jahani, Shohreh; Peydayesh, Mohadesh; Borhani, Fariba; Khatami, Mehrdad; Rohani, Meysam; Dusek, Michal; Eigner, Vaclav; RSC Advances 10 (2020) 22891–22908; doi:10.1039/D0RA03436C

data_7240745
_publ_section_title
;
 The synthesis, characterization, DNA/BSA/HSA interactions, molecular
 modeling, antibacterial properties, and in vitro cytotoxic activities of
 novel parent and niosome nano-encapsulated Ho(iii) complexes
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              22891
_journal_page_last               22908
_journal_paper_doi               10.1039/D0RA03436C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C10 H20 Ho N2 O6 +3, 3(Cl -)'
_chemical_formula_sum            'C10 H20 Cl3 Ho N2 O6'
_chemical_formula_weight         535.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2018-12-02 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                89.723(7)
_cell_angle_beta                 87.557(6)
_cell_angle_gamma                87.201(8)
_cell_formula_units_Z            4
_cell_length_a                   7.6541(6)
_cell_length_b                   14.2569(15)
_cell_length_c                   17.3435(11)
_cell_measurement_reflns_used    4839
_cell_measurement_temperature    119.95(11)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      3.86
_cell_volume                     1888.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_diffrn_ambient_temperature      119.95
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.078
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15004
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        28.4
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         3.34
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.8836
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.282
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.52
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    88
_refine_ls_number_parameters     470
_refine_ls_number_reflns         15004
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.0434
_refine_ls_shift/su_mean         0.0021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0001I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                7603
_reflns_number_total             15004
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d0ra03436c2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 7240745.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C20 H40 Cl6 Ho2 N4 O12'
_cod_original_formula_sum        'C20 H40 Cl6 Ho2 N4 O12'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1071.1
_cod_database_code               7240745