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_4341300
_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         'C55 H50 N P4 Ru S2, F6 P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C55.5 H51 Cl F6 N P5 Ru S2'
_chemical_formula_weight         1201.46
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.8134(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.13911(11)
_cell_length_b                   11.81289(6)
_cell_length_c                   27.19952(16)
_cell_measurement_reflns_used    20770
_cell_measurement_temperature    173
_cell_measurement_theta_max      74.0970
_cell_measurement_theta_min      2.5700
_cell_volume                     5487.46(6)
_computing_cell_refinement       CrysAlisPro,
_computing_data_collection       CrysAlisPro,
_computing_data_reduction        CrysAlisPro,
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.492
_diffrn_reflns_theta_min         3.261
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.340
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
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            Pink
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       needles
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11062
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+4.3776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10209
_reflns_number_total             11062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502015c_si_002.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 4341299--4341300.cif.'
_cod_original_cell_volume        5487.46(5)
_cod_original_formula_sum        'C55.50 H51 Cl F6 N P5 Ru S2'
_cod_database_code               4341300
_shelxl_version_number           2013-4