Multimetallic complexes and functionalized nanoparticles based on unsymmetrical dithiocarbamate ligands with allyl and propargyl functionality.
Hurtubise, Venesia L.; McArdle, James M.; Naeem, Saira; Toscani, Anita; White, Andrew J. P.; Long, Nicholas J.; Wilton-Ely, James D E T; Inorganic chemistry 53 (2014) 11740–11748; doi:10.1021/ic502015c

data_4341299
_publ_section_title
;
 Multimetallic complexes and functionalized nanoparticles based on
 unsymmetrical dithiocarbamate ligands with allyl and propargyl
 functionality.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11740
_journal_page_last               11748
_journal_paper_doi               10.1021/ic502015c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C51 H47 N O P2 Ru S2, C H2 Cl2'
_chemical_formula_sum            'C52 H49 Cl2 N O P2 Ru S2'
_chemical_formula_weight         1001.95
_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                91.4086(18)
_cell_angle_beta                 108.979(2)
_cell_angle_gamma                111.961(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0925(3)
_cell_length_b                   13.2486(3)
_cell_length_c                   17.1306(4)
_cell_measurement_reflns_used    15813
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.5522
_cell_measurement_theta_min      2.8882
_cell_volume                     2373.28(11)
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28715
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         2.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) 
(compiled Sep 15 2009,11:49:04) 
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            Yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         15606
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                11961
_reflns_number_total             15606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502015c_si_002.cif
_cod_data_source_block           6a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341299--4341300.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341299