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_7123407
_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         'C74 H90 F6 Mn N10 O8 Sb'
_chemical_formula_sum            'C74 H90 F6 Mn N10 O8 Sb'
_chemical_formula_weight         1538.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-02-03 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.618(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5442(2)
_cell_length_b                   22.0391(6)
_cell_length_c                   33.9345(7)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.50
_cell_measurement_theta_min      2.39
_cell_volume                     7103.7(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0867
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            55377
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.771
_diffrn_reflns_theta_max         66.771
_diffrn_reflns_theta_min         2.394
_exptl_absorpt_coefficient_mu    5.122
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.076
_refine_diff_density_max         3.049
_refine_diff_density_min         -3.313
_refine_diff_density_rms         0.123
_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     959
_refine_ls_number_reflns         12599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.1247
_refine_ls_shift/su_max          2.015
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+85.2968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2724
_refine_ls_wR_factor_ref         0.2970
_reflns_number_gt                8795
_reflns_number_total             12599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02151e2.cif
_cod_data_source_block           DM_nBuOPcMnpyr2_DCBhex_0m_a
_cod_database_code               7123407
_shelx_res_checksum              98695