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_2021485
_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) (C3 H4 N2)2] Cl, 2C H Cl3'
_chemical_formula_moiety         'C50 H36 Mn N8 +, Cl -, 2(C H Cl3)'
_chemical_formula_sum            'C52 H38 Cl7 Mn N8'
_chemical_formula_weight         1077.99
_chemical_name_systematic
;
Bis(imidazole)(5,10,15,20-tetraphenylporphyrinato)manganese(III) chloride
chloroform 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                92.5100(10)
_cell_angle_beta                 99.5290(10)
_cell_angle_gamma                108.6990(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3475(2)
_cell_length_b                   14.2479(3)
_cell_length_c                   16.4138(4)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.89
_cell_measurement_theta_min      2.74
_cell_volume                     2465.63(9)
_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 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0272
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23350
_diffrn_reflns_theta_full        66.609
_diffrn_reflns_theta_max         66.609
_diffrn_reflns_theta_min         2.744
_exptl_absorpt_coefficient_mu    6.032
_exptl_absorpt_correction_T_max  0.447
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.216
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.025
_refine_ls_extinction_coef       0.00056(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   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0545P)^2^+3.7406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                7785
_reflns_number_total             8162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3027sup1.cif
_cod_data_source_block           I_Imidazole
_cod_database_code               2021485
_cod_database_fobs_code          2021485
_shelx_estimated_absorpt_t_min   0.182
_shelx_estimated_absorpt_t_max   0.356
_shelx_hkl_checksum              39570
_shelx_res_checksum              70683