BODIPY blocked anthroxyl radicals: the substituent effect on reactivity and fluorescence turn-on detection of a hydroxyl radical.
Miao, Fang; Lim, Zheng Long; Hu, Pan; Dong, Shaoqiang; Qi, Qingbiao; Zhang, Xiaojie; Wu, Jishan; Organic & biomolecular chemistry 15 (2017) 3188–3191; doi:10.1039/c7ob00586e

data_7155615
_publ_section_title
;
 BODIPY blocked anthroxyl radicals: the substituent effect on reactivity
 and fluorescence turn-on detection of a hydroxyl radical.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3188
_journal_page_last               3191
_journal_paper_doi               10.1039/c7ob00586e
_journal_volume                  15
_journal_year                    2017
_chemical_formula_sum            'C31.25 H29.5 B Cl0.5 F2 N2 O4'
_chemical_formula_weight         563.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-09 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                87.509(5)
_cell_angle_beta                 81.274(5)
_cell_angle_gamma                75.494(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3338(9)
_cell_length_b                   12.5679(14)
_cell_length_c                   14.0639(16)
_cell_measurement_reflns_used    8059
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.63
_cell_volume                     1409.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15402
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.584
_diffrn_reflns_theta_max         66.584
_diffrn_reflns_theta_min         3.179
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Dark_Red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             589
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.196
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1324P)^2^+2.1110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4109
_reflns_number_total             4923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ob00586e2.cif
_cod_data_source_block           g153
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C31.25 H29.50 B Cl0.50 F2 N2 O4'
_cod_database_code               7155615
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              94083