Dinitrogen activation at chromium by photochemically induced Cr<sup>II</sup>-C bond homolysis.
Duletski, Olivia L.; Platz, Duncan; Pollock, Charlie J.; Mosquera, Martín A; Arulsamy, Navamoney; Mock, Michael T.; Chemical communications (Cambridge, England) 60 (2024) 7029–7032; doi:10.1039/d4cc02387k

data_7133183
_publ_section_title
;
 Dinitrogen activation at chromium by photochemically induced
 Cr<sup>II</sup>-C bond homolysis.
;
_journal_issue                   55
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7029
_journal_page_last               7032
_journal_paper_doi               10.1039/d4cc02387k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C44 H78 Cr2 N2 O4 P4, 0.5(C4 H10 O)'
_chemical_formula_sum            'C46 H83 Cr2 N2 O4.5 P4'
_chemical_formula_weight         964.02
_chemical_name_common            'OD-4-94 POCOPCrN2'
_chemical_name_systematic        {[POCOP]Cr}2(\m-N2)
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_audit_update_record
;
2024-05-07 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.974(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7583(16)
_cell_length_b                   14.4111(13)
_cell_length_c                   24.856(2)
_cell_measurement_reflns_used    9310
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.6472
_cell_measurement_theta_min      2.2283
_cell_volume                     5369.2(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            201845
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.23
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_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            purple
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2068
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl ether'
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.066
_refine_diff_density_min         -1.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         13866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0657P)^2^+12.2581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11893
_reflns_number_total             13866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02387k2.cif
_cod_data_source_block           mm136
_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 7133181--7133183.cif.
;
_cod_original_formula_sum        'C46 H83 Cr2 N2 O4.50 P4'
_cod_database_code               7133183
_shelx_res_checksum              21269
_shelx_hkl_checksum              27731
_shelx_fab_checksum              19332