Hypo-electronic triple-decker sandwich complexes: synthesis and structural characterization of [(Cp*Mo)2{μ-η(6):η(6)-B4H4E-Ru(CO)3}] (E = S, Se, Te or Ru(CO)3 and Cp* = η(5)-C5Me5).
Mondal, Bijan; Bhattacharyya, Moulika; Varghese, Babu; Ghosh, Sundargopal; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10999–11007; doi:10.1039/c6dt01214k

data_7039405
_publ_section_title
;
 Hypo-electronic triple-decker sandwich complexes: synthesis and
 structural characterization of [(Cp*Mo)2{\m-\h(6):\h(6)-B4H4E-Ru(CO)3}]
 (E = S, Se, Te or Ru(CO)3 and Cp* = \h(5)-C5Me5).
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10999
_journal_page_last               11007
_journal_paper_doi               10.1039/c6dt01214k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C26 H34 B4 Mo2 O6 Ru2'
_chemical_formula_weight         879.79
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc13s2pn
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2014-11-26 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.022(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5892(4)
_cell_length_b                   15.9899(4)
_cell_length_c                   11.2183(3)
_cell_measurement_reflns_used    3019
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.474
_cell_measurement_theta_min      3.774
_cell_volume                     3085.94(13)
_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    Ortep3
_computing_publication_material  Shelx-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'OXFORD Diffraction SUPER NOVA CCD Diffractometer'
_diffrn_measurement_method       '\w and \q scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10188
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.474
_diffrn_reflns_theta_min         3.774
_exptl_absorpt_coefficient_mu    14.589
_exptl_absorpt_correction_T_max  0.3911
_exptl_absorpt_correction_T_min  0.3416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 )
SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3019
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0560P)^2^+8.6208P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2990
_reflns_number_total             3019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01214k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7039405--7039408.cif.'
_cod_database_code               7039405
_shelx_estimated_absorpt_t_min   0.134
_shelx_estimated_absorpt_t_max   0.235
_shelxl_version_number           2012-9
_shelx_res_checksum              10336