Nitrous oxide activation by picoline-derived Ni-CNP hydrides.
Bermejo, José; Ortega-Lepe, Isabel; Santos, Laura L.; Rendón, Nuria; López-Serrano, Joaquín; Álvarez, Eleuterio; Suárez, Andrés; Chemical communications (Cambridge, England) 60 (2024) 1575–1578; doi:10.1039/d3cc05455a

data_7132616
_publ_section_title
;
 Nitrous oxide activation by picoline-derived Ni-CNP hydrides.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1575
_journal_page_last               1578
_journal_paper_doi               10.1039/d3cc05455a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C20 H33 N3 Ni P, C24 H20 B'
_chemical_formula_sum            'C44 H54 B N3 Ni P'
_chemical_formula_weight         725.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-03 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   29.0183(7)
_cell_length_c                   9.5279(2)
_cell_measurement_reflns_used    9349
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.31
_cell_volume                     3896.89(17)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.37
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
; 
 Bruker-AXS, D8 QUEST ECO, PHOTON II area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            167470
_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         30.527
_diffrn_reflns_theta_min         2.014
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       plate
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
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_refine_diff_density_max         0.990
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         11915
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+1.8752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10609
_reflns_number_total             11915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05455a3.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7132616--7132617.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132616
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              20097
_shelx_hkl_checksum              21778