New fluorescent zinc complexes: towards specific sensors for hydrogen sulfide in solution
Galardon, Erwan; Tomas, Alain; Roussel, Pascal; Artaud, Isabelle; Dalton Transactions  (2009) 9126–; doi:10.1039/b907115f

data_7002663
_publ_section_title
;
 New fluorescent zinc complexes: towards specific sensors for hydrogen
 sulfide in solution
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9126
_journal_paper_doi               10.1039/b907115f
_journal_year                    2009
_chemical_formula_sum            'C40 H35 B N6 O3 Zn'
_chemical_formula_weight         723.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                81.85(2)
_cell_angle_beta                 79.07(2)
_cell_angle_gamma                61.13(2)
_cell_formula_units_Z            2
_cell_length_a                   10.902(1)
_cell_length_b                   11.137(1)
_cell_length_c                   16.913(1)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.3
_cell_volume                     1762.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2007) '
_computing_data_collection       'APEX2 (Bruker, 2007) '
_computing_data_reduction        'SAINT (Bruker, 2007) '
_computing_molecular_graphics    'ORTEP (III) '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Smart'
_diffrn_measurement_device_type  area
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45928
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1, Siemmens, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             752
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         7841
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0503P)^2^+1.0947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                6666
_reflns_number_total             7841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907115f.txt
_cod_data_source_block           erw
_cod_original_cell_volume        1762.7(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7002663