BODIPY dyes functionalized with 2-(2-dimethylaminophenyl)ethanol moieties as selective OFF‒ON fluorescent chemodosimeters for the nerve agent mimics DCNP and DFP
Gotor, Raúl; Gaviña, Pablo; Ochando, Luis E.; Chulvi, Katherine; Lorente, Alejandro; Martínez-Máñez, Ramón; Costero, Ana M.; RSC Adv. 4 (2014) 15975–; doi:10.1039/C4RA00710G

data_7235507
_publ_section_title
;
 BODIPY dyes functionalized with 2-(2-dimethylaminophenyl)ethanol moieties
 as selective OFF--ON fluorescent chemodosimeters for the nerve agent
 mimics DCNP and DFP
;
_journal_issue                   31
_journal_name_full               'RSC Adv.'
_journal_page_first              15975
_journal_paper_doi               10.1039/C4RA00710G
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C58 H47 B2 F4 N6 O2'
_chemical_formula_weight         957.64
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.168(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7361(3)
_cell_length_b                   16.6946(4)
_cell_length_c                   20.2283(7)
_cell_measurement_temperature    120(2)
_cell_volume                     5174.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9857
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0014(10)
_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   1.256
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         9092
_refine_ls_number_restraints     884
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          3.092
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3103
_refine_ls_wR_factor_ref         0.3511
_reflns_number_gt                6154
_reflns_number_total             9092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00710g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7235507