Alkaline earth metal-assisted dinitrogen activation at nickel.
Knoell, Theresa; Polanco, Jocelyn; MacMillan, Samantha N.; Bertke, Jeffery A.; Foroutan-Nejad, Cina; Lancaster, Kyle M.; 'Gus' Bakhoda, Abolghasem; Dalton transactions (Cambridge, England : 2003) 53 (2024) 4689–4697; doi:10.1039/d3dt03984f

data_7715154
_publ_section_title
;
 Alkaline earth metal-assisted dinitrogen activation at nickel.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4689
_journal_page_last               4697
_journal_paper_doi               10.1039/d3dt03984f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
;
C73.20 H112.40 Br0.10 Mg0.95 N7.80 Ni2 O3.80, 2(C5 H12)
;
_chemical_formula_sum            'C83.2 H136.4 Br0.1 Mg0.95 N7.8 Ni2 O3.8'
_chemical_formula_weight         1455.32
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-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
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-29 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.204(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0458(7)
_cell_length_b                   15.2331(8)
_cell_length_c                   19.6481(10)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.24
_cell_volume                     4203.0(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65731
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.399
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.81484
_exptl_absorpt_correction_T_min  0.66672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1583
_exptl_crystal_size_max          0.601
_exptl_crystal_size_mid          0.468
_exptl_crystal_size_min          0.308
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     532
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0447P)^2^+7.6274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6872
_reflns_number_total             7713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03984f2.cif
_cod_data_source_block           B22302_a
_cod_depositor_comments
'Adding full bibliography for 7715154--7715155.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C83.20 H136.40 Br0.10 Mg0.95 N7.80 Ni2 O3.80'
_cod_database_code               7715154
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.732
_shelx_estimated_absorpt_t_max   0.848
_shelx_res_checksum              395