Synthesis of BF2 chelates of tetraarylazadipyrromethenes and evidence for their photodynamic therapeutic behaviour
Killoran, John; Allen, Lorcan; Gallagher, John F.; Gallagher, William M.; O'Shea, Donal F.; Chemical Communications  (2002) 1862–1863; doi:10.1039/b204317c

data_7114521
_publ_section_title
;
 Synthesis of BF2 chelates of tetraarylazadipyrromethenes and evidence for
 their photodynamic therapeutic behaviour
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1862
_journal_page_last               1863
_journal_paper_doi               10.1039/b204317c
_journal_year                    2002
_chemical_formula_sum            'C37.5 H30 B F2 N3 O2'
_chemical_formula_weight         603.46
_chemical_name_systematic
; 
BF~2~ chelate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 110.188(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.124(2)
_cell_length_b                   7.4096(7)
_cell_length_c                   23.634(3)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      3.7
_cell_volume                     2978.9(6)
_computing_cell_refinement       'XSCANS (Bruker, 1996)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'XSCANS (Bruker, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  'PLATON (Spek, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  P4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.1447
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9803
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 296
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   \p-scans
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.21
_refine_diff_density_rms         0.05
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.2409
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                2130
_reflns_number_total             5871
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b204317c.txt
_cod_data_source_block           1-18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2978.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C37.50 H30 B F2 N3 O2'
_cod_database_code               7114521