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_4085188
_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         'C48 H51 N O5 P2 Ru S2'
_chemical_formula_sum            'C48 H51 N O5 P2 Ru S2'
_chemical_formula_weight         949.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.4116(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.28308(12)
_cell_length_b                   20.7454(2)
_cell_length_c                   18.0165(2)
_cell_measurement_reflns_used    8504
_cell_measurement_temperature    173
_cell_measurement_theta_max      73.5140
_cell_measurement_theta_min      3.3090
_cell_volume                     4403.87(8)
_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 0.944
_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  0.0208
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15307
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.949
_diffrn_reflns_theta_min         3.328
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.836
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.530
_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            'Pale yellow'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       needles
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+3.0213P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7684
_reflns_number_total             8436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5011269_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4085188--4085190.cif.'
_cod_original_cell_volume        4403.88(8)
_cod_database_code               4085188
_shelxl_version_number           2013-2