A copper(II) rhodamine complex with a tripodal ligand as a highly selective fluorescence imaging agent for nitric oxide
Xiaoyue Hu; Jian Wang; Xiang Zhu; Dapeng Dong; Xiaolin Zhang; Shuo Wu; Chunying Duan; Chem.Commun. 47 (2011) 11507–; doi:10.1039/c1cc14032a

data_7106953
_publ_section_title
;
 A copper(II) rhodamine complex with a tripodal ligand as a highly
 selective fluorescence imaging agent for nitric oxide
;
_journal_name_full               Chem.Commun.
_journal_page_first              11507
_journal_paper_doi               10.1039/c1cc14032a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C34 H46 Cl2 Cu N6 O6'
_chemical_formula_weight         769.21
_chemical_name_systematic
;
?
;
_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                70.858(5)
_cell_angle_beta                 88.773(5)
_cell_angle_gamma                75.729(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3705(6)
_cell_length_b                   12.5806(10)
_cell_length_c                   18.6470(13)
_cell_measurement_reflns_used    1143
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.09
_cell_measurement_theta_min      2.38
_cell_volume                     1794.0(2)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0774
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15408
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4098
_reflns_number_total             6286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14032a.txt
_cod_data_source_block           cu-rbt
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7106953