Hyperstable alkenes: are they remarkably unreactive?
Summersgill, Matthew D.; Gahan, Lawrence R.; Chow, Sharon; Pierens, Gregory K.; Bernhardt, Paul V.; Krenske, Elizabeth H.; Williams, Craig M.; Chemical science 15 (2024) 19299–19306; doi:10.1039/d4sc06697a

data_1573040
_publ_section_title
;
 Hyperstable alkenes: are they remarkably unreactive?
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19299
_journal_page_last               19306
_journal_paper_doi               10.1039/d4sc06697a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C19 H38 N2 O4 Os, H2 O'
_chemical_formula_sum            'C19 H40 N2 O5 Os'
_chemical_formula_weight         566.73
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_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             2024-07-15T15:57:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.241(3)
_cell_length_b                   13.816(2)
_cell_length_c                   22.522(4)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      67.91
_cell_measurement_theta_min      3.93
_cell_measurement_wavelength     1.54184
_cell_volume                     4431.3(14)
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'PHOTON III CPAD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      -0.018988
_diffrn_orient_matrix_UB_12      0.031617
_diffrn_orient_matrix_UB_13      -0.037897
_diffrn_orient_matrix_UB_21      -0.022368
_diffrn_orient_matrix_UB_22      0.056086
_diffrn_orient_matrix_UB_23      0.022925
_diffrn_orient_matrix_UB_31      0.066169
_diffrn_orient_matrix_UB_32      0.028032
_diffrn_orient_matrix_UB_33      -0.003125
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_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        62.49
_diffrn_reflns_theta_max         62.49
_diffrn_reflns_theta_min         3.925
_diffrn_source_type              'INCOATEC I\mS DIAMONDII'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.122
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+19.0657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0
_reflns_number_gt                3012
_reflns_number_total             3528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06697a2.cif
_cod_data_source_block           cu_2424SCR_103V2
_cod_depositor_comments
'Adding full bibliography for 1573039--1573040.cif.'
_cod_original_cell_volume        4431.0(14)
_cod_database_code               1573040
_shelx_estimated_absorpt_t_min   0.167
_shelx_estimated_absorpt_t_max   0.808
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              40603