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_7714759
_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         'C74 H46 Cl2 F6 Mn1 N8 O2 P2 Sb1'
_chemical_formula_sum            'C74 H46 Cl2 F6 Mn N8 O2 P2 Sb'
_chemical_formula_weight         1502.72
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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                77.135(4)
_cell_angle_beta                 81.131(4)
_cell_angle_gamma                89.347(4)
_cell_formula_units_Z            1
_cell_length_a                   9.3814(4)
_cell_length_b                   11.7093(5)
_cell_length_c                   15.1727(7)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.62
_cell_measurement_theta_min      3.02
_cell_volume                     1604.99(13)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0548
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16858
_diffrn_reflns_point_group_measured_fraction_full 0.727
_diffrn_reflns_point_group_measured_fraction_max 0.727
_diffrn_reflns_theta_full        66.730
_diffrn_reflns_theta_max         66.730
_diffrn_reflns_theta_min         3.024
_exptl_absorpt_coefficient_mu    6.791
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.142
_refine_diff_density_max         2.966
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         8272
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1023P)^2^+9.5122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.1998
_reflns_number_gt                7817
_reflns_number_total             8272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03518b2.cif
_cod_data_source_block           DM_Kyle_PcMnPh3PO_0m_a
_cod_depositor_comments
'Adding full bibliography for 7714753--7714759.cif.'
_cod_original_formula_sum        'C74 H46 Cl2 F6 Mn1 N8 O2 P2 Sb1'
_cod_database_code               7714759
_shelx_res_checksum              73579