Synthesis, FT–IR characterization and crystal structure of aqua(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)manganese(III) trifluoromethanesulfonate
Harhouri, Wafa; Mchiri, Chadlia; Najmudin, Shabir; Bonifácio, Cecilia; Nasri, Habib; Acta Crystallographica Section E 72 (2016) 720–723; doi:10.1107/S2056989016006630

data_2241655
_publ_section_title
;
 Synthesis, FT--IR characterization and crystal structure of
 aqua(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)manganese(III)
 trifluoromethanesulfonate
;
_journal_coeditor_code           WM5285
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              720
_journal_page_last               723
_journal_paper_doi               10.1107/S2056989016006630
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mn (C44 H28 N4) (H2 O)] (C F3 O3 S)'
_chemical_formula_moiety         'C44 H30 Mn1 N4 O1 +, C1 F3 O3 S -'
_chemical_formula_sum            'C45 H30 F3 Mn N4 O4 S'
_chemical_formula_weight         834.76
_chemical_name_systematic
;
Aqua(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)manganese(III)
trifluoromethanesulfonate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                78.333(3)
_cell_angle_beta                 81.162(4)
_cell_angle_gamma                74.179(3)
_cell_formula_units_Z            2
_cell_length_a                   11.09090(10)
_cell_length_b                   12.91690(10)
_cell_length_c                   13.79310(10)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.32
_cell_volume                     1851.66(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and  ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44659
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.334
_diffrn_reflns_theta_min         2.386
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.4431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                5533
_reflns_number_total             6753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5285sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1851.66(5)
_cod_database_code               2241655
_cod_database_fobs_code          2241655
_shelx_hkl_checksum              46382
_shelx_res_checksum              50973
_shelxl_version_number           2.014