Crystallographic identification of a series of manganese porphyrin complexes with nitrogenous bases
Lahanas, Nicole; Kucheryavy, Pavel; Lalancette, Roger A.; Lockard, Jenny V.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619001232

data_2021487
_publ_section_title
;
 Crystallographic identification of a series of manganese porphyrin
 complexes with nitrogenous bases
;
_journal_coeditor_code           JX3027
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619001232
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Mn (C44 H28 N4) Cl (C5 H5 N)], 2C5 H5 N'
_chemical_formula_moiety         'C49 H33 Cl Mn N5, 2(C5 H5 N)'
_chemical_formula_sum            'C59 H43 Cl Mn N7'
_chemical_formula_weight         940.39
_chemical_name_systematic
;
Chlorido(pyridine)(5,10,15,20-tetraphenylporphryinato)manganese(III)
pyridine disolvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.1770(10)
_cell_angle_beta                 90.3240(10)
_cell_angle_gamma                110.5370(10)
_cell_formula_units_Z            2
_cell_length_a                   11.04990(10)
_cell_length_b                   12.10510(10)
_cell_length_c                   18.5362(2)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.62
_cell_measurement_theta_min      2.38
_cell_volume                     2321.76(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker SMART CCD APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0303
_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       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21813
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.717
_diffrn_reflns_theta_min         2.384
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.235
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.306
_refine_ls_extinction_coef       0.00110(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0380P)^2^+0.7188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                7543
_reflns_number_total             7797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3027sup1.cif
_cod_data_source_block           III_Pyridine
_cod_database_code               2021487
_shelx_hkl_checksum              654
_shelx_res_checksum              84321
_cod_database_fobs_code 2021487