Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series Isolated in Five Separate Redox States.
Hunt, Camden; Peterson, Madeline; Anderson, Cassidy; Chang, Tieyan; Wu, Guang; Scheiner, Steve; Ménard, Gabriel; Journal of the American Chemical Society 141 (2019) 2604–2613; doi:10.1021/jacs.8b12899

data_4128173
_publ_section_title
;
 Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series
 Isolated in Five Separate Redox States.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2604
_journal_page_last               2613
_journal_paper_doi               10.1021/jacs.8b12899
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C50 H48.5 Cl4 Mn N9 O8'
_chemical_formula_weight         1100.22
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   37.0495(15)
_cell_length_b                   37.0495(15)
_cell_length_c                   14.6013(6)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      2.2
_cell_volume                     20042.7(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69716
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.749
_diffrn_reflns_theta_max         24.749
_diffrn_reflns_theta_min         0.777
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.7033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       block
_exptl_crystal_F_000             9096
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.645
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 4768 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.442(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         16914
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0826
_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^)+(0.1234P)^2^+131.9658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2268
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                13140
_reflns_number_total             16914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b12899_si_007.cif
_cod_data_source_block           cch58_a
_cod_original_cell_volume        20042.7(18)
_cod_original_formula_sum        'C50 H48.50 Cl4 Mn N9 O8'
_cod_database_code               4128173
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              11994
_shelx_hkl_checksum              7680