Facile tuning of strong near-IR absorption wavelengths in manganese(iii) phthalocyanines via axial ligand exchange
McKearney, Declan; Zhou, Wen; Zellman, Carson; Williams, Vance E.; Leznoff, Daniel B.; Chemical Communications  (2019) –; doi:10.1039/C9CC02151E

data_7123405
_publ_section_title
;
 Facile tuning of strong near-IR absorption wavelengths in manganese(iii)
 phthalocyanines via axial ligand exchange
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02151E
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C78 H100 F6 Mn N12 O8 Sb 2(C6 H4 Cl2)'
_chemical_formula_sum            'C90 H108 Cl4 F6 Mn N12 O8 Sb'
_chemical_formula_weight         1918.36
_chemical_name_systematic        ' '
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-02-13 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.6866(4)
_cell_length_b                   31.2724(5)
_cell_length_c                   11.2657(2)
_cell_measurement_reflns_used    8712
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      2.83
_cell_volume                     9049.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            54574
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.654
_diffrn_reflns_theta_max         66.654
_diffrn_reflns_theta_min         2.826
_exptl_absorpt_coefficient_mu    5.203
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       needle
_exptl_crystal_F_000             3976
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene, heptane'
_exptl_crystal_size_max          0.604
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+15.5374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                5119
_reflns_number_total             8169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02151e2.cif
_cod_data_source_block           DM_nBuOPcMnDMAP2_0ma_a
_cod_original_formula_sum        'C90 H108 F6 Mn N12 O8 Sb Cl4'
_cod_database_code               7123405
_shelx_res_checksum              31886