Multimetallic complexes based on a diphosphine-dithiocarbamate "janus" ligand.
Sherwood, Rebecca; Gonzàlez de Rivera, Ferran; Wan, Jane Hui; Zhang, Qi; White, Andrew J. P.; Rossell, Oriol; Hogarth, Graeme; Wilton-Ely, James D E T; Inorganic chemistry 54 (2015) 4222–4230; doi:10.1021/ic5028527

data_4342808
_publ_section_title
;
 Multimetallic complexes based on a diphosphine-dithiocarbamate
 &quot;janus&quot; ligand.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4222
_journal_page_last               4230
_journal_paper_doi               10.1021/ic5028527
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C31 H29 Mo N O3 P2'
_chemical_formula_sum            'C31 H29 Mo N O3 P2'
_chemical_formula_weight         621.43
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.1930(10)
_cell_angle_beta                 91.3080(10)
_cell_angle_gamma                100.7450(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1979(5)
_cell_length_b                   9.4053(5)
_cell_length_c                   16.4401(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1377.30(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12160
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.8694
_exptl_absorpt_correction_T_min  0.8541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.7106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                6134
_reflns_number_total             6328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5028527_si_005.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4342808--4342809.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342808