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_7126678
_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            'C24 H43 K O6.5'
_chemical_formula_weight         474.68
_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'
_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                 97.336(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7040(18)
_cell_length_b                   15.6870(16)
_cell_length_c                   17.654(2)
_cell_measurement_reflns_used    4765
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.20
_cell_volume                     2665.4(6)
_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 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.0924
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86209
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.702
_diffrn_reflns_theta_min         3.213
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         6201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0747P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3317
_reflns_number_total             6201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03274c2.cif
_cod_data_source_block           MONO_a
_cod_depositor_comments
'Adding full bibliography for 7126676--7126680.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H43 K O6.50'
_cod_database_code               7126678
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              73520