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_7126680
_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_sum            'C40 H64 Mo2'
_chemical_formula_weight         736.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.218(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.340(4)
_cell_length_b                   19.875(3)
_cell_length_c                   19.984(3)
_cell_measurement_reflns_used    7623
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     7397(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            124897
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.072
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Flack x determined using 5693 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         17091
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                13425
_reflns_number_total             17091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03274c2.cif
_cod_data_source_block           SEEMONO_b
_cod_depositor_comments
'Adding full bibliography for 7126676--7126680.cif.'
_cod_original_cell_volume        7398(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7126680
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              4394