The electronic structure of a β-diketiminate manganese hydride dimer.
Oh, Changjin; Siewe, Joëlle; Nguyen, Thao T.; Kawamura, Airi; Flores, Marco; Groy, Thomas L.; Anderson, John S.; Trovitch, Ryan J.; Baik, Mu-Hyun; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14463–14474; doi:10.1039/d0dt02842h

data_7705652
_publ_section_title
;
 The electronic structure of a \b-diketiminate manganese hydride dimer.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14463
_journal_page_last               14474
_journal_paper_doi               10.1039/d0dt02842h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C58 H84 Mn2 N4 O2'
_chemical_formula_sum            'C58 H84 Mn2 N4 O2'
_chemical_formula_weight         979.17
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-05-04 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.558(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.969(3)
_cell_length_b                   14.6534(17)
_cell_length_c                   16.1143(19)
_cell_measurement_reflns_used    2760
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      22.2752
_cell_measurement_theta_min      2.5288
_cell_volume                     5421.6(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_data_collection       'Bruker Instrument Service v2015.5.1.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2014.11-0 (Bruker-AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart APEX Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22387
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light yellow-green'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'parallelepipedal block'
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0607P)^2^+3.3581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                3804
_reflns_number_total             4978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02842h2.cif
_cod_data_source_block           2iPrArBDIMnOH
_cod_depositor_comments          'Adding full bibliography for 7705652.cif.'
_cod_database_code               7705652
_shelx_res_checksum              18836