Mechanism of Chemical and Electrochemical N<sub>2</sub> Splitting by a Rhenium Pincer Complex.
Lindley, Brian M.; van Alten, Richt S.; Finger, Markus; Schendzielorz, Florian; Würtele, Christian; Miller, Alexander J. M.; Siewert, Inke; Schneider, Sven; Journal of the American Chemical Society 140 (2018) 7922–7935; doi:10.1021/jacs.8b03755

data_4132415
_publ_section_title
;
 Mechanism of Chemical and Electrochemical N<sub>2</sub> Splitting by a
 Rhenium Pincer Complex.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7922
_journal_page_last               7935
_journal_paper_doi               10.1021/jacs.8b03755
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C62.5 H138 Cl3.5 N5.5 P6 Re3'
_chemical_formula_weight         1835.27
_chemical_name_common            FS-III-162
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.313(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4165(8)
_cell_length_b                   33.602(2)
_cell_length_c                   19.7243(14)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.5538
_cell_measurement_theta_min      2.4190
_cell_volume                     8069.5(9)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1745
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            143213
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.761
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.340
_refine_diff_density_min         -1.787
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         16610
_refine_ls_number_restraints     469
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0274P)^2^+101.1971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                11420
_reflns_number_total             16610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b03755_si_002.cif
_cod_data_source_block           CW_FS_040717
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C62.50 H138 Cl3.50 N5.50 P6 Re3'
_cod_database_code               4132415
_shelx_res_checksum              46438
_shelx_hkl_checksum              72063