Multimetallic Alkenyl Complexes Bearing Macrocyclic Dithiocarbamate Ligands
Toscani, Anita; Heliövaara, Eeva K.; Hena, Jubeda B.; White, Andrew J. P.; Wilton-Ely, James D. E. T.; Organometallics 34 (2015) 494–; doi:10.1021/om5011269

data_4085189
_publ_section_title
;
 Multimetallic Alkenyl Complexes Bearing Macrocyclic Dithiocarbamate
 Ligands
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              494
_journal_paper_doi               10.1021/om5011269
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C66 H61 N O5 P2 Ru S2, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C67.5 H64 Cl3 N O5 P2 Ru S2'
_chemical_formula_weight         1302.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.962(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.8965(5)
_cell_length_b                   17.9869(5)
_cell_length_c                   31.6196(10)
_cell_measurement_reflns_used    7624
_cell_measurement_temperature    173
_cell_measurement_theta_max      73.4120
_cell_measurement_theta_min      2.8060
_cell_volume                     12301.4(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 0.985
_diffrn_measured_fraction_theta_max 0.954
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            21477
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.599
_diffrn_reflns_theta_min         2.830
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.794
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.356
_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            Yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       plates
_exptl_crystal_F_000             5384
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11839
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+11.2498P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9948
_reflns_number_total             11839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5011269_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4085188--4085190.cif.'
_cod_original_cell_volume        12301.3(6)
_cod_original_formula_sum        'C67.50 H64 Cl3 N O5 P2 Ru S2'
_cod_database_code               4085189
_shelxl_version_number           2013-2