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_7133182
_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         'C29 H46 Cr O2 P2'
_chemical_formula_sum            'C29 H46 Cr O2 P2'
_chemical_formula_weight         540.60
_chemical_name_systematic        '[POCOP]Cr(Bn)'
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-05-07 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.188(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2502(2)
_cell_length_b                   15.8605(5)
_cell_length_c                   11.8231(4)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      2.21
_cell_volume                     1485.74(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.720
_diffrn_reflns_theta_min         1.794
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       rectangular_prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
; 
 Flack x determined using 4745 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         11869
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0365P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0715
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10767
_reflns_number_total             11869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02387k2.cif
_cod_data_source_block           mm046
_cod_depositor_comments
'Adding full bibliography for 7133181--7133183.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7133182
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              56979
_shelx_hkl_checksum              18933