Water-soluble non-aggregating zinc phthalocyanine and in vitro studies for photodynamic therapy
Saad Makhseed; Miloslav Machacek; Waleed Alfadly; Ahmad Tuhl; Mickey Vinodh; Tomas Simunek; Veronika Novakova; Pavel Kubat; Emil Rudolf; Petr Zimcik; Chem.Commun. 49 (2013) 11149–; doi:10.1039/c3cc44609c

data_7110047
_publ_section_title
;
 Water-soluble non-aggregating zinc phthalocyanine and in vitro studies
 for photodynamic therapy
;
_journal_name_full               Chem.Commun.
_journal_page_first              11149
_journal_paper_doi               10.1039/c3cc44609c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C42 H44 I4 N10 O2'
_chemical_formula_sum            'C42 H44 I4 N10 O2'
_chemical_formula_weight         1228.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.067(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.3100(7)
_cell_length_b                   15.3725(7)
_cell_length_c                   23.6890(17)
_cell_measurement_reflns_used    21040
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.00
_cell_volume                     4847.0(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43208
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2376.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.360
_refine_diff_density_min         -2.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     529
_refine_ls_number_reflns         11086
_refine_ls_number_restraints     506
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0436P)^2^+15.5228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                9412
_reflns_number_total             11086
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc44609c.txt
_cod_data_source_block           3
_cod_original_cell_volume        4846.9(5)
_cod_database_code               7110047