A dinuclear Mo<sub>2</sub>H<sub>8</sub> complex supported by bulky C<sub>5</sub>H<sub>2</sub><sup>t</sup>Bu<sub>3</sub> ligands.
Ohki, Yasuhiro; Ishihara, Kodai; Yaoi, Moeko; Tada, Mizuki; Sameera, W. M. C.; Cramer, Roger E.; Chemical communications (Cambridge, England) 56 (2020) 8035–8038; doi:10.1039/d0cc03274c

data_7126676
_publ_section_title
;
 A dinuclear Mo<sub>2</sub>H<sub>8</sub> complex supported by bulky
 C<sub>5</sub>H<sub>2</sub><sup>t</sup>Bu<sub>3</sub> ligands.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8035
_journal_page_last               8038
_journal_paper_doi               10.1039/d0cc03274c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C37 H73 Mo2'
_chemical_formula_sum            'C37 H73 Mo2'
_chemical_formula_weight         709.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                97.004(2)
_cell_angle_beta                 91.791(2)
_cell_angle_gamma                113.348(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4411(6)
_cell_length_b                   9.8160(7)
_cell_length_c                   22.4360(14)
_cell_measurement_reflns_used    5052
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     1887.5(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_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       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62357
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.520
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.056
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             758.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.2124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                7777
_reflns_number_total             8570
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0cc03274c2.cif
_cod_data_source_block           ishihara61
_cod_depositor_comments
'Adding full bibliography for 7126676--7126680.cif.'
_cod_database_code               7126676