Toward the development of prochelators as fluorescent probes of copper-mediated oxidative stress.
Hyman, Lynne M.; Stephenson, Clifton J.; Dickens, Marina G.; Shimizu, Ken D.; Franz, Katherine J.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 568–576; doi:10.1039/b914568k

data_7024304
_publ_section_title
;
 Toward the development of prochelators as fluorescent probes of
 copper-mediated oxidative stress.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              568
_journal_page_last               576
_journal_paper_doi               10.1039/b914568k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C33 H29 B N2 O6, C H4 O, H2 O'
_chemical_formula_sum            'C34 H35 B N2 O8'
_chemical_formula_weight         610.45
_chemical_name_common            FlamB
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.699(2)
_cell_angle_beta                 107.549(2)
_cell_angle_gamma                99.854(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6200(3)
_cell_length_b                   12.0315(4)
_cell_length_c                   14.4614(5)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      3.05
_cell_volume                     1521.39(9)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex II 2.0 Rev.2 (Bruker, 2005)'
_computing_data_reduction        'SAINT 7.12A (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART Apex II'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_R_factor_all          0.0886
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                3547
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b914568k.txt
_cod_data_source_block           s1
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7024304