1-Azahomocubane.
Fahrenhorst-Jones, Tyler; Marshall, David L.; Burns, Jed M.; Pierens, Gregory K.; Hormann, Robert E.; Fisher, Allison M.; Bernhardt, Paul V.; Blanksby, Stephen J.; Savage, G. Paul; Eaton, Philip E.; Williams, Craig M.; Chemical science 14 (2023) 2821–2825; doi:10.1039/d3sc00001j

data_1568524
_publ_section_title
;
 1-Azahomocubane.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              2821
_journal_page_last               2825
_journal_paper_doi               10.1039/d3sc00001j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C22 H24 Ag Cl N2 O4'
_chemical_formula_weight         523.75
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2022-05-30T10:46:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-06-07 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4539(15)
_cell_length_b                   15.5189(19)
_cell_length_c                   11.6854(10)
_cell_measurement_reflns_used    3203
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      71.38
_cell_measurement_theta_min      5.41
_cell_measurement_wavelength     1.54184
_cell_volume                     2077.1(4)
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.02
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type
'Agilent Technologies Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.004731
_diffrn_orient_matrix_UB_12      0.094914
_diffrn_orient_matrix_UB_13      0.038207
_diffrn_orient_matrix_UB_21      0.118745
_diffrn_orient_matrix_UB_22      -0.010083
_diffrn_orient_matrix_UB_23      0.060272
_diffrn_orient_matrix_UB_31      0.063032
_diffrn_orient_matrix_UB_32      0.027347
_diffrn_orient_matrix_UB_33      -0.110931
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10235
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        62.489
_diffrn_reflns_theta_max         62.489
_diffrn_reflns_theta_min         4.737
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.243
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.328
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.141
_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_constraints    0
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1089P)^2^+1.7320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0
_reflns_number_gt                1485
_reflns_number_total             1721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00001j2.cif
_cod_data_source_block           2210agazahomocubane
_cod_depositor_comments          'Adding full bibliography for 1568524.cif.'
_cod_database_code               1568524
_shelx_estimated_absorpt_t_min   0.338
_shelx_estimated_absorpt_t_max   0.709
_shelx_shelxl_version_number     2018/1