Synthesis and properties of hypervalent electron-rich pentacoordinate nitrogen compounds
Yan, Chenting; Takeshita, Masato; Nakatsuji, Jun-ya; Kurosaki, Akihiro; Sato, Kaoko; Shang, Rong; Nakamoto, Masaaki; Yamamoto, Yohsuke; Adachi, Yohei; Furukawa, Ko; Kishi, Ryohei; Nakano, Masayoshi; Chemical Science 11 (2020) 5082–5088; doi:10.1039/D0SC00002G

data_1557871
_publ_section_title
;
 Synthesis and properties of hypervalent electron-rich pentacoordinate
 nitrogen compounds
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              5082
_journal_page_last               5088
_journal_paper_doi               10.1039/D0SC00002G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C26 H25 Cl2 N O4'
_chemical_formula_weight         486.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-05 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3830(16)
_cell_length_b                   13.3271(12)
_cell_length_c                   20.1022(18)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.22
_cell_volume                     4924.9(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.830
_diffrn_reflns_theta_max         24.830
_diffrn_reflns_theta_min         2.026
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0493P)^2^+3.2032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3744
_reflns_number_total             4249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00002g2.cif
_cod_data_source_block           2Me_a
_cod_depositor_comments
;Adding full bibliography for 1557869--1557876.cif.

 Adding full bibliography for 1557869--1557876.cif.
;
_cod_database_code               1557871
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.6324
_shelx_estimated_absorpt_t_max   0.7451
_shelx_res_checksum              20934