Synthesis, characterisation and biological activities of [(p-cym)RuX(pz4lut)](n+) and [{(p-cym)RuX}2(μ-pz4lut)](n+) (X = Cl, H2O and pz4lut = α,α,α',α'-tetra(pyrazol-1-yl)-2,6-lutidine).
Tripathy, Suman Kumar; Surada, Raj Kiran; Manne, Rajesh K.; Mobin, Shaikh M.; Santra, Manas Kumar; Patra, Srikanta; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14081–14091; doi:10.1039/c3dt51275d

data_7021890
_publ_section_title
;
 Synthesis, characterisation and biological activities of
 [(p-cym)RuX(pz4lut)](n+) and [{(p-cym)RuX}2(\m-pz4lut)](n+) (X = Cl, H2O
 and pz4lut = \a,\a,\a',\a'-tetra(pyrazol-1-yl)-2,6-lutidine).
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14081
_journal_page_last               14091
_journal_paper_doi               10.1039/c3dt51275d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C47 H73 Cl4 N9 O24 Ru2'
_chemical_formula_weight         1492.08
_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                68.920(2)
_cell_angle_beta                 85.483(2)
_cell_angle_gamma                86.922(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2372(3)
_cell_length_b                   15.7022(3)
_cell_length_c                   18.9830(4)
_cell_measurement_reflns_used    11067
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4404
_cell_measurement_theta_min      2.9557
_cell_volume                     3114.51(13)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.8600
_exptl_absorpt_correction_T_min  0.7921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.902
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         10985
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+9.6343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                10104
_reflns_number_total             10985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51275d.txt
_cod_data_source_block           gkl029
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3114.51(12)
_cod_database_code               7021890