Rhodium(II)-carbenoid C–H insertion reactions in the synthesis of α,β′-dioxospirane systems
Aburel, Pompiliu S.; Rømming, Christian; Undheim, Kjell; Journal of the Chemical Society, Perkin Transactions 1  (2001) 1024–; doi:10.1039/b100179p

data_7216920
_publ_section_title
;
 Rhodium(II)-carbenoid C--H insertion reactions in the synthesis of
 \a,\b&#x2032;-dioxospirane systems
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1024
_journal_paper_doi               10.1039/b100179p
_journal_year                    2001
_chemical_formula_sum            'C12 H18 O3'
_chemical_formula_weight         210.26
_chemical_name_systematic
; 
trans.7,7-Ethylenedioxybicyclo(4.4.0)decan-3-one 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                100.2030(10)
_cell_angle_beta                 99.7840(10)
_cell_angle_gamma                99.3230(10)
_cell_formula_units_Z            2
_cell_length_a                   5.60230(10)
_cell_length_b                   9.0705(2)
_cell_length_c                   11.2383(3)
_cell_measurement_temperature    150(2)
_cell_volume                     542.90(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9220
_diffrn_reflns_theta_max         36.14
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.091
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.118
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_obs          0.0389
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.0700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1168
_refine_ls_wR_factor_obs         0.1115
_reflns_number_observed          4219
_reflns_number_total             4640
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b100179p.txt
_cod_data_source_block           7b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.0700P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.0700P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216920