Investigation of novel Mn(ii) fenamato complexes with neocuproine and their effects on endometrial cell lines
Klepcová, Zuzana; Špaková, Ivana; Madreiter-Sokolowski, Corina T.; Graier, Wolfgang; Kalinová, Katarína; Samoľová, Erika; Smolková, Romana; Smolko, Lukáš; Rabajdová, Miroslava; New Journal of Chemistry 47 (2023) 13088–13097; doi:10.1039/D3NJ00412K

data_7062494
_publ_section_title
;
 Investigation of novel Mn(ii) fenamato complexes with neocuproine and
 their effects on endometrial cell lines
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13088
_journal_page_last               13097
_journal_paper_doi               10.1039/D3NJ00412K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C42 H30 Mn F6 N4 O4'
_chemical_formula_sum            'C42 H30 F6 Mn N4 O4'
_chemical_formula_weight         823.7
_chemical_name_systematic        bis(flufenamato)neocuproinemanganese(II)
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7662(2)
_cell_length_b                   12.80100(10)
_cell_length_c                   28.8216(3)
_cell_measurement_reflns_used    27361
_cell_measurement_temperature    94.97(11)
_cell_measurement_theta_max      75.15
_cell_measurement_theta_min      3.75
_cell_volume                     3603.19(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_diffrn_ambient_temperature      94.97
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            65990
_diffrn_reflns_theta_full        75.45
_diffrn_reflns_theta_max         75.45
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.696
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.5183
_exptl_crystal_description       needle
_exptl_crystal_F_000             1684
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.46
_refine_ls_abs_structure_details
'  3231 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.46
_refine_ls_goodness_of_fit_ref   2.38
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    112
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0284
_refine_ls_shift/su_mean         0.0028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                6798
_reflns_number_total             7399
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d3nj00412k2.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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062494--7062495.cif.
;
_cod_original_sg_symbol_Hall     'P 2xab;2ybc;2zac'
_cod_original_formula_sum        'C42 H30 Mn F6 N4 O4'
_cod_database_code               7062494