Manganese(II) complexes of tolfenamic acid or naproxen in polymeric structures or encapsulated in [15-MC-5] manganese(III) metallacrowns: Structure and biological activity
Tarushi, Alketa; Zampakou, Marianthi; Perontsis, Spyros; Lafazanis, Konstantinos; Pantazaki, Anastasia A.; Hatzidimitriou, Antonios G.; Geromichalos, George D.; Psomas, George; Inorganica Chimica Acta 483 (2018) 579–592; doi:10.1016/j.ica.2018.09.001

data_1563893
_publ_section_title
;
 Manganese(II) complexes of tolfenamic acid or naproxen in polymeric
 structures or encapsulated in [15-MC-5] manganese(III) metallacrowns:
 Structure and biological activity
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              579
_journal_page_last               592
_journal_paper_doi               10.1016/j.ica.2018.09.001
_journal_volume                  483
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_moiety         'C93 H73 Cl2 Mn6 N13 O19.50'
_chemical_formula_sum            'C93 H73 Cl2 Mn6 N13 O19.5'
_chemical_formula_weight         2085.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                95.376(5)
_cell_angle_beta                 100.337(4)
_cell_angle_gamma                103.995(4)
_cell_formula_units_Z            2
_cell_length_a                   13.6684(11)
_cell_length_b                   16.8886(14)
_cell_length_c                   21.082(2)
_cell_measurement_reflns_used    219
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     4597.3(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59672
_diffrn_reflns_theta_full        29.962
_diffrn_reflns_theta_max         31.668
_diffrn_reflns_theta_min         1.673
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         14944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.0010144
_refine_ls_shift/su_mean         0.0000329
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.30 1.49 0.359 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0731
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0632
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                14944
_reflns_number_total             28361
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_scale          0.083179(6)
_cod_data_source_file            ICA-2018-483-579.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        4597.4(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C93 H73 Cl2 Mn6 N13 O19.50'
_cod_database_code               1563893