Mono- and dinuclear Ru(ii) complexes of 1,4-bis(3-(2-pyridyl)pyrazol-1-ylmethyl)benzene): Synthesis, structure, photophysical properties and electrochemiluminescent determination of diuretic furosemide.
Wei, Qiao-Hua; Lei, Yan-Fang; Duan, Ya-Nan; Xiao, Fan-Nan; Li, Mei-Jin; Chen, Guo-Nan; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11636–11642; doi:10.1039/c1dt11163a

data_7017073
_publ_section_title
;
 Mono- and dinuclear Ru(ii) complexes of
 1,4-bis(3-(2-pyridyl)pyrazol-1-ylmethyl)benzene): Synthesis, structure,
 photophysical properties and electrochemiluminescent determination of
 diuretic furosemide.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11636
_journal_page_last               11642
_journal_paper_doi               10.1039/c1dt11163a
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_sum            'C62 H162 Ag8 Cl La2 N12 O51.5 Pt6 S12'
_chemical_formula_weight         4631.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.6050(11)
_cell_length_b                   24.6050(11)
_cell_length_c                   46.814(2)
_cell_measurement_reflns_used    148366
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.0
_cell_volume                     28341(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2334
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            344913
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    7.832
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             17576
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1314
_refine_ls_number_reflns         23542
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1014P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                14593
_reflns_number_total             23542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11163a.txt
_cod_data_source_block           La2[5](CH3COO)
_cod_original_formula_sum        'C62 H162 Ag8 Cl La2 N12 O51.50 Pt6 S12'
_cod_database_code               7017073