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_7017074
_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            'C60 H171 Cl3 Cu8 La2 N12 O55 Pd6 S12'
_chemical_formula_weight         3856.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 105.245(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.319(3)
_cell_length_b                   20.976(4)
_cell_length_c                   23.667(5)
_cell_measurement_reflns_used    31105
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7337(3)
_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    SIR92
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58926
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.065
_refine_diff_density_min         -4.537
_refine_diff_density_rms         0.261
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         30709
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1702P)^2^+10.1727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2380
_refine_ls_wR_factor_ref         0.2701
_reflns_number_gt                21782
_reflns_number_total             30709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11163a.txt
_cod_data_source_block           La2[6]Cl.HCl
_cod_original_cell_volume        7337(2)
_cod_database_code               7017074