1-Pyrenyl- and 3-Perylenyl-antimony(V) Derivatives for the Fluorescence Turn-On Sensing of Fluoride Ions in Water at Sub-ppm Concentrations
Hirai, Masato; Myahkostupov, Mykhaylo; Castellano, Felix N.; Gabbaï, François P.; Organometallics 35 (2016) 1854–; doi:10.1021/acs.organomet.6b00233

data_4088606
_publ_section_title
;
 1-Pyrenyl- and 3-Perylenyl-antimony(V) Derivatives for the Fluorescence
 Turn-On Sensing of Fluoride Ions in Water at Sub-ppm Concentrations
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1854
_journal_paper_doi               10.1021/acs.organomet.6b00233
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C32 H24 Br Sb'
_chemical_formula_sum            'C32 H24 Br Sb'
_chemical_formula_weight         610.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.529(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.568(2)
_cell_length_b                   17.691(3)
_cell_length_c                   13.565(3)
_cell_measurement_reflns_used    7175
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.24
_cell_volume                     2484.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29716
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.745
_diffrn_reflns_theta_min         1.916
_exptl_absorpt_coefficient_mu    2.737
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.548
_refine_diff_density_min         -2.006
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+3.0699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4945
_reflns_number_total             6726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00233_si_002.cif
_cod_data_source_block           1Br
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'none' was changed to '?'
-- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4088606
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.639
_shelx_estimated_absorpt_t_max   0.735
_shelx_res_checksum              35884
_shelx_hkl_checksum              33840