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_4347171
_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 H146 N8 O37 Zn'
_chemical_formula_weight         2357.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.048(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3014(19)
_cell_length_b                   27.680(3)
_cell_length_c                   16.636(2)
_cell_measurement_temperature    150(2)
_cell_volume                     6804.4(14)
_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 0.998
_diffrn_measurement_device_type  'SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.1428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80409
_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         30.000
_diffrn_reflns_theta_min         2.183
_exptl_absorpt_coefficient_mu    0.255
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.402(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         39053
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1802
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1434P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2674
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                18116
_reflns_number_total             39053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02831_si_003.cif
_cod_data_source_block           zn
_cod_original_cell_volume        6804.6(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4347171
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              51207
_shelx_hkl_checksum              19583
_shelx_fab_checksum              59447