A Molecular Chameleon: Reversible pH- and Cation-Induced Control of the Optical Properties of Phthalocyanine-Based Complexes in the Visible and Near-Infrared Spectral Ranges.
Safonova, Evgeniya A.; Martynov, Alexander G.; Nefedov, Sergey E.; Kirakosyan, Gayane A.; Gorbunova, Yulia G.; Tsivadze, Aslan Yu; Inorganic chemistry 55 (2016) 2450–2459; doi:10.1021/acs.inorgchem.5b02831

data_4347170
_publ_section_title
;
 A Molecular Chameleon: Reversible pH- and Cation-Induced Control of the
 Optical Properties of Phthalocyanine-Based Complexes in the Visible and
 Near-Infrared Spectral Ranges.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2450
_journal_page_last               2459
_journal_paper_doi               10.1021/acs.inorgchem.5b02831
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C120 H150 Mg N8 O39'
_chemical_formula_weight         2352.78
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 105.604(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   28.150(4)
_cell_length_c                   15.629(2)
_cell_measurement_temperature    150(2)
_cell_volume                     6470.5(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.1844
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    0.095
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1485
_refine_ls_number_reflns         30932
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2116
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2888
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                12803
_reflns_number_total             30932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02831_si_002.cif
_cod_data_source_block           mg
_cod_original_cell_volume        6470.7(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4347170
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              36592
_shelx_hkl_checksum              35824
_shelx_fab_checksum              49287