Catalytic Hydrogenation of a Manganese(V) Nitride to Ammonia.
Kim, Sangmin; Zhong, Hongyu; Park, Yoonsu; Loose, Florian; Chirik, Paul J.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c03346

data_4134948
_publ_section_title
;
 Catalytic Hydrogenation of a Manganese(V) Nitride to Ammonia.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03346
_journal_year                    2020
_chemical_formula_sum            'C53 H40 B F24 N2 Rh'
_chemical_formula_weight         1274.59
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-16 # Formatted by publCIF

;
_cell_angle_alpha                92.4960(10)
_cell_angle_beta                 96.4180(10)
_cell_angle_gamma                105.15
_cell_formula_units_Z            2
_cell_length_a                   12.8596(2)
_cell_length_b                   12.8714(2)
_cell_length_c                   16.7648(2)
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      2.66
_cell_volume                     2654.03(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45300
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        66.651
_diffrn_reflns_theta_max         66.651
_diffrn_reflns_theta_min         2.660
_diffrn_source                   'I\mS microfocus source'
_exptl_absorpt_coefficient_mu    3.725
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.121
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         9193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0507P)^2^+8.9261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9181
_reflns_number_total             9193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03346_si_002.cif
_cod_data_source_block           SMK21
_cod_original_cell_volume        2654.01(7)
_cod_database_code               4134948
_publcif_datablock.id            {5278739c-fc29-40c2-892c-6d80cd581ef0}
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              76514
_shelx_hkl_checksum              96320
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;