Crystal structure of chlorido(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)manganese(III) 2-aminopyridine disolvate
Harhouri, Wafa; Dhifaoui, Salma; Najmudin, Shabir; Bonifácio, Cecilia; Nasri, Habib; Acta Crystallographica Section E 71 (2015) 165–167; doi:10.1107/S205698901500050X

data_2240396
_publ_section_title
;
 Crystal structure of
 chlorido(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)manganese(III)
 2-aminopyridine disolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              165
_journal_page_last               167
_journal_paper_doi               10.1107/S205698901500050X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn (C44 H28 N4) Cl], 2C5 H6 N2'
_chemical_formula_moiety         'C44 H28 Cl Mn N4, 2(C5 H6 N2)'
_chemical_formula_sum            'C54 H40 Cl Mn N8'
_chemical_formula_weight         891.33
_chemical_name_systematic
;
Chlorido(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)manganese(III)
2-aminopyridine disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.441(3)
_cell_angle_beta                 94.699(2)
_cell_angle_gamma                108.186(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9617(4)
_cell_length_b                   12.1247(6)
_cell_length_c                   18.9100(9)
_cell_measurement_reflns_used    8818
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.17
_cell_volume                     2157.01(17)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
2012) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35821
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+1.0654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                6523
_reflns_number_total             8499
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5479sup1.cf
_cod_data_source_block           I
_cod_database_code               2240396
_cod_database_fobs_code          2240396