Stepwise Coordination Followed by Oxidation Mechanism for the Multichannel Detection of Cu2+in an Aqueous Environment
Gong, Zhong-Liang; Zhong, Yu-Wu; Organometallics 32 (2013) 7495–; doi:10.1021/om400999h

data_4082186
_publ_section_title
;
 Stepwise Coordination Followed by Oxidation Mechanism for the
 Multichannel Detection of Cu2+in an Aqueous Environment
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7495
_journal_paper_doi               10.1021/om400999h
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C54 H45 Cl3 Cu N10 O13 Ru'
_chemical_formula_weight         1312.96
_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                92.92(3)
_cell_angle_beta                 98.09(3)
_cell_angle_gamma                113.90(3)
_cell_formula_units_Z            2
_cell_length_a                   12.094(2)
_cell_length_b                   13.575(3)
_cell_length_c                   21.239(4)
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4854
_cell_measurement_theta_min      1.6527
_cell_volume                     3133.7(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1387
_diffrn_reflns_av_sigmaI/netI    0.1583
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26053
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.598
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.723
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         11020
_refine_ls_number_restraints     1139
_refine_ls_restrained_S_all      1.740
_refine_ls_R_factor_all          0.2177
_refine_ls_R_factor_gt           0.1651
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3825
_refine_ls_wR_factor_ref         0.4162
_reflns_number_gt                6122
_reflns_number_total             11020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400999h_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        3133.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082186