Bis(<i>epi</i>-globulyloxy)(phthalocyaninato)silicon, a new photosensitizer for the photodynamic therapy of cancer
Decréau, Richard; Julliard, Michel; Giorgi, Michel; Acta Crystallographica Section C 55 (1999) 1717–1719; doi:10.1107/S0108270199008677

data_2009035
_publ_section_title
;
 Bis(<i>epi</i>-globulyloxy)(phthalocyaninato)silicon, a new
 photosensitizer for the photodynamic therapy of cancer
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1717
_journal_page_last               1719
_journal_paper_doi               10.1107/S0108270199008677
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C62 H66 N8 O2 Si'
_chemical_formula_weight         983.33
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_type_scat_source           'Waasmaier & Kirfel, 1995'
_cell_angle_alpha                107.1210(10)
_cell_angle_beta                 102.7570(10)
_cell_angle_gamma                104.3490(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6080(10)
_cell_length_b                   10.7420(10)
_cell_length_c                   14.4680(10)
_cell_measurement_reflns_used    15729
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1311.1(2)
_computing_data_collection       'KappaCCD (Nonius, 1997)'
_computing_data_reduction        'maXus (Mackay et al., 1998)'
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4809
_diffrn_reflns_theta_max         25.78
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_meas      1.25
_exptl_crystal_description       'Thin plate'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0181
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     395
_refine_ls_number_reflns         3561
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/esd_mean        0.004
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.03F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                3561
_reflns_number_total             4809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1427.cif
_cod_data_source_block           dec
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 73 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1311.1(4)
_cod_original_sg_symbol_H-M      'P 1           '
_cod_original_formula_sum        'C62 H66 N8 O2 Si1 '
_cod_database_code               2009035