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_7123406
_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_formula_sum            'C28 H32 Cl0.5 Mn0.5 N4 S4'
_chemical_formula_weight         598.01
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-03 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                74.248(3)
_cell_angle_beta                 81.437(3)
_cell_angle_gamma                71.617(3)
_cell_formula_units_Z            4
_cell_length_a                   12.1142(5)
_cell_length_b                   15.6404(6)
_cell_length_c                   16.6869(6)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.44
_cell_measurement_theta_min      3.07
_cell_volume                     2880.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28459
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        62.439
_diffrn_reflns_theta_max         62.439
_diffrn_reflns_theta_min         2.758
_exptl_absorpt_coefficient_mu    5.350
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0272P)^2^+4.6505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6536
_reflns_number_total             8944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02151e2.cif
_cod_data_source_block           cu_SiprPcMnI_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C28 H32 Cl0.50 Mn0.50 N4 S4'
_cod_database_code               7123406
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              91610