Ru(II)-Catalysis in preparation of sterically congested and stereochemically homogeneous heterospiranes
Efskind, Jon; Rømming, Christian; Undheim, Kjell; Journal of the Chemical Society, Perkin Transactions 1  (1999) 1677–; doi:10.1039/a901913h

data_7213054
_publ_section_title
;
 Ru(II)-Catalysis in preparation of sterically congested and
 stereochemically homogeneous heterospiranes
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1677
_journal_paper_doi               10.1039/a901913h
_journal_year                    1999
_chemical_formula_sum            'C26 H38 N4 O6'
_chemical_formula_weight         502.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2588(2)
_cell_length_b                   13.68780(10)
_cell_length_c                   24.1712(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2714.59(8)
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27214
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(183)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.151
_refine_ls_goodness_of_fit_obs   1.163
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.188
_refine_ls_restrained_S_obs      1.163
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_obs          0.0802
_refine_ls_shift/esd_max         0.908
_refine_ls_shift/esd_mean        0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2912
_refine_ls_wR_factor_obs         0.2187
_reflns_number_observed          6055
_reflns_number_total             13177
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901913hsup1.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+6.0000P] 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^)+(0.1000P)^2^+6.0000P] 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      P2(1)
_cod_database_code               7213054