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_1563895
_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 ad
_chemical_formula_moiety         'C29 H30 Mn1 O7'
_chemical_formula_sum            'C29 H30 Mn O7'
_chemical_formula_weight         545.48
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 109.496(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6469(7)
_cell_length_b                   7.5803(4)
_cell_length_c                   14.6103(8)
_cell_measurement_reflns_used    199
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1320.34(13)
_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 0.996
_diffrn_measured_fraction_theta_max 0.972
_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  0.027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15560
_diffrn_reflns_theta_full        27.179
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_min         1.479
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details 'Flack (1983), 2769 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.007(16)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.0003160
_refine_ls_shift/su_mean         0.0000210
_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: 
 1.67 1.95 0.598 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0715
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0637
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5021
_reflns_number_total             6510
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.53
_oxford_diffrn_Wilson_scale      40.45
_oxford_refine_ls_r_factor_ref   0.0358
_oxford_refine_ls_scale          0.19971(6)
_oxford_reflns_number_all        6491
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            ICA-2018-483-579.cif
_cod_data_source_block           III
_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_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C29 H30 Mn1 O7'
_cod_database_code               1563895