An orbitally adapted push-pull template for N<sub>2</sub> activation and reduction to diazene-diide.
Specklin, David; Boegli, Marie-Christine; Coffinet, Anaïs; Escomel, Léon; Vendier, Laure; Grellier, Mary; Simonneau, Antoine; Chemical science 14 (2023) 14262–14270; doi:10.1039/d3sc04390h

data_1570354
_publ_section_title
;
 An orbitally adapted push-pull template for N<sub>2</sub> activation and
 reduction to diazene-diide.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              14262
_journal_page_last               14270
_journal_paper_doi               10.1039/d3sc04390h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C50 H48 B2 F24 N4 P4 W, C7 H8, 0.5(C6 H6)'
_chemical_formula_sum            'C60 H59 B2 F24 N4 P4 W'
_chemical_formula_weight         1621.46
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.015(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.833(3)
_cell_length_b                   24.785(5)
_cell_length_c                   19.899(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      2.21
_cell_volume                     6328(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            123377
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3228
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12923
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+57.6057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                10276
_reflns_number_total             12923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3sc04390h2.cif
_cod_data_source_block           David091020
_cod_depositor_comments
'Adding full bibliography for 1570353--1570357.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570354