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_7714758
_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
'C41.67 H25.33 Cl4.67 F4 Mn0.67 N6.67 O0 Sb0.67'
_chemical_formula_sum
'C41.67 H25.33 Cl4.67 F4 Mn0.67 N6.67 O0 Sb0.67'
_chemical_formula_weight         978.58
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   23.6576(4)
_cell_length_b                   23.6576(4)
_cell_length_c                   42.1881(9)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.61
_cell_measurement_theta_min      2.64
_cell_volume                     23611.9(8)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            62105
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.669
_diffrn_reflns_theta_max         66.669
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    8.886
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             11720
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.197
_refine_diff_density_max         5.356
_refine_diff_density_min         -2.145
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0768
_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^)+(0.1544P)^2^+168.2969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2449
_reflns_number_gt                8143
_reflns_number_total             10438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03518b2.cif
_cod_data_source_block           DM_KM_PcMnPyr2SbF6_0m_a
_cod_depositor_comments
'Adding full bibliography for 7714753--7714759.cif.'
_cod_original_cell_volume        23611.9(9)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7714758
_shelx_res_checksum              72752