Boron-Dipyrromethene-Functionalized Hemilabile Ligands as "Turn-On" Fluorescent Probes for Coordination Changes in Weak-Link Approach Complexes
Alejo M. Lifschitz; Chad M. Shade; Alexander M. Spokoyny; Jose Mendez-Arroyo; Charlotte L. Stern; Amy A. Sarjeant; Chad A. Mirkin; Inorganic Chemistry 52 (2013) 5484–5492; doi:10.1021/ic400383t

data_4334754
_publ_section_title
;
 Boron-Dipyrromethene-Functionalized Hemilabile Ligands as "Turn-On"
 Fluorescent Probes for Coordination Changes in Weak-Link Approach
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5484
_journal_page_last               5492
_journal_paper_doi               10.1021/ic400383t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C52 H53 B Cl F6 N2 P2 Pt S2, Cl'
_chemical_formula_sum            'C52 H53 B Cl2 F6 N2 P2 Pt S2'
_chemical_formula_weight         1222.82
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-27
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.869(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5965(6)
_cell_length_b                   10.1996(4)
_cell_length_c                   28.7552(9)
_cell_measurement_temperature    100
_cell_volume                     5133.9(3)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33501
_diffrn_reflns_theta_full        64.84
_diffrn_reflns_theta_max         64.84
_diffrn_reflns_theta_min         4.60
_diffrn_source                   microsource
_diffrn_source_current           0.64
_diffrn_source_power             0.028608
_diffrn_source_voltage           44.7
_exptl_absorpt_coefficient_mu    7.921
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0783 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.7235.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       needle
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.041
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.424
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.424
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+92.0636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                7495
_reflns_number_total             8503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400383t_si_002_1.cif
_cod_data_source_block           13
_cod_database_code               4334754