A step-ladder manganese(iii) metallacrown hosting mefenamic acid and a manganese(ii)‒mefanamato complex: synthesis, characterization and cytotoxic activity
Tarushi, Alketa; Geromichalos, George D.; Lafazanis, Kostas; Raptopoulou, Catherine P.; Psycharis, Vassilis; Lalioti, Nikolia; Pantazaki, Anastasia A.; Kessissoglou, Dimitris P.; Tangoulis, Vassilis; Psomas, George; New Journal of Chemistry 42 (2018) 6955–; doi:10.1039/C8NJ01182F

data_7057199
_publ_section_title
;
 A step-ladder manganese(iii) metallacrown hosting mefenamic acid and a
 manganese(ii)--mefanamato complex: synthesis, characterization and
 cytotoxic activity
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6955
_journal_paper_doi               10.1039/C8NJ01182F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C78 H82 Mn6 N8 O24'
_chemical_formula_weight         1845.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.7380(10)
_cell_angle_beta                 98.5990(10)
_cell_angle_gamma                94.8900(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7551(2)
_cell_length_b                   13.1558(2)
_cell_length_c                   25.5659(5)
_cell_measurement_reflns_used    32771
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.92
_cell_measurement_theta_min      6.76
_cell_volume                     4068.03(12)
_computing_cell_refinement       'Crustalclear, Rigaku MSC, 2005'
_computing_data_collection       'Crustalclear, Rigaku MSC, 2005'
_computing_data_reduction        'Crustalclear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49888
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.994
_diffrn_reflns_theta_min         6.755
_exptl_absorpt_coefficient_mu    8.031
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Crystalclear, Rigaku MSC, 2005'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         13247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0734
_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^)+(0.0973P)^2^+5.6230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8665
_reflns_number_total             13247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01182f2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments          'Adding full bibliography for 7057199.cif.'
_cod_database_code               7057199
_shelxl_version_number           2014/6
_shelx_res_checksum              57110