Dinuclear ruthenium complexes containing a new ditopic phthalazin-bis(triazole) ligand that promotes metal‒metal interactions
Aguiló, Joan; Naeimi, Atena; Bofill, Roger; Mueller-Bunz, Helge; Llobet, Antoni; Escriche, Lluís; Sala, Xavier; Albrecht, Martin; New Journal of Chemistry 38 (2014) 1980–; doi:10.1039/c3nj01209c

data_7054065
_publ_section_title
;
 Dinuclear ruthenium complexes containing a new ditopic
 phthalazin-bis(triazole) ligand that promotes metal--metal interactions
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1980
_journal_paper_doi               10.1039/c3nj01209c
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C44 H34 Cl N14 Ru2, 3 (F6 P), 2 (C3 H6 O)'
_chemical_formula_sum            'C50 H46 Cl F18 N14 O2 P3 Ru2'
_chemical_formula_weight         1547.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 103.303(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8427(5)
_cell_length_b                   21.0984(7)
_cell_length_c                   12.933(1)
_cell_measurement_reflns_used    4181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.1020
_cell_measurement_theta_min      3.3716
_cell_volume                     3144.8(3)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14563
_diffrn_reflns_theta_full        24.15
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.2620
_exptl_crystal_size_mid          0.1305
_exptl_crystal_size_min          0.0335
_platon_squeeze_details
; 
 PLATON: A.L. Spek, J. Appl. Cryst. 36 (2003), 7-13 
 PLATON version from 20.02.2011 
;
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+1.1102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                3837
_reflns_number_total             5106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3nj01209c.txt
_cod_data_source_block           alb114sqz(5)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7054065