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_7123401
_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         'C64 H80 Cl Mn N8 O8'
_chemical_formula_sum            'C64 H80 Cl Mn N8 O8'
_chemical_formula_weight         1179.75
_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   mixed
_audit_update_record
;
2019-02-03 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                88.379(4)
_cell_angle_beta                 75.385(4)
_cell_angle_gamma                84.439(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5975(5)
_cell_length_b                   15.2196(7)
_cell_length_c                   17.3722(9)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.70
_cell_measurement_theta_min      2.92
_cell_volume                     2953.1(2)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0527
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43876
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        66.976
_diffrn_reflns_theta_max         66.976
_diffrn_reflns_theta_min         2.628
_exptl_absorpt_coefficient_mu    2.740
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         10107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.214
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+2.8350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                8422
_reflns_number_total             10107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02151e2.cif
_cod_data_source_block           cu_nBuOPcMnCl_acetone_0m_a
_cod_original_cell_volume        2953.2(2)
_cod_database_code               7123401
_shelx_res_checksum              51754