Tuning the visible colour of octahedral manganese(III) phthalocyanines <i>via</i> axial ligand exchange.
McKearney, Declan; MacDonald, Kyle; Kim, Min Suk; Williams, Vance E.; Leznoff, Daniel B.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 938–948; doi:10.1039/d3dt03518b

data_7714756
_publ_section_title
;
 Tuning the visible colour of octahedral manganese(III) phthalocyanines
 <i>via</i> axial ligand exchange.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              938
_journal_page_last               948
_journal_paper_doi               10.1039/d3dt03518b
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C84 H52 Cl4 Mn2 N20 O1'
_chemical_formula_sum            'C84 H52 Cl4 Mn2 N20 O'
_chemical_formula_weight         1609.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2023-10-06 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.015(2)
_cell_angle_beta                 109.836(2)
_cell_angle_gamma                91.205(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2034(3)
_cell_length_b                   13.0541(4)
_cell_length_c                   13.5633(4)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.75
_cell_measurement_theta_min      3.39
_cell_volume                     1698.42(9)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0212
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15081
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        66.748
_diffrn_reflns_theta_max         66.748
_diffrn_reflns_theta_min         3.387
_exptl_absorpt_coefficient_mu    5.035
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.073
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0592P)^2^+0.5191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                5530
_reflns_number_total             5844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03518b2.cif
_cod_data_source_block           DM_Kyle_PcMnIm2blue_0m_a
_cod_depositor_comments
'Adding full bibliography for 7714753--7714759.cif.'
_cod_original_formula_sum        'C84 H52 Cl4 Mn2 N20 O1'
_cod_database_code               7714756
_shelx_res_checksum              70420