Catalytic dinitrogen reduction to hydrazine and ammonia using Cr(N<sub>2</sub>)<sub>2</sub>(diphosphine)<sub>2</sub> complexes.
Beasley, Charles H.; Duletski, Olivia L.; Stankevich, Ksenia S.; Arulsamy, Navamoney; Mock, Michael T.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6496–6500; doi:10.1039/d4dt00702f

data_7715562
_publ_section_title
;
 Catalytic dinitrogen reduction to hydrazine and ammonia using
 Cr(N<sub>2</sub>)<sub>2</sub>(diphosphine)<sub>2</sub> complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6496
_journal_page_last               6500
_journal_paper_doi               10.1039/d4dt00702f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H32 Cr N4 P4'
_chemical_formula_sum            'C12 H32 Cr N4 P4'
_chemical_formula_weight         408.29
_chemical_name_common            'O2CB-084. Cr(dmpe)(N2)2. '
_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   difmap
_audit_update_record
;
2024-02-03 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.558(6)
_cell_angle_beta                 105.008(6)
_cell_angle_gamma                103.613(7)
_cell_formula_units_Z            1
_cell_length_a                   7.4075(14)
_cell_length_b                   8.6330(17)
_cell_length_c                   8.9332(19)
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      33.1724
_cell_measurement_theta_min      2.9321
_cell_volume                     505.73(18)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.27 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9152
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         2.57
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2200
_reflns_number_total             2749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00702f2.cif
_cod_data_source_block           mm194
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715561--7715562.cif.
;
_cod_database_code               7715562
_shelx_res_checksum              77961