2'-Deoxy-3',5'-<i>O</i>-(1,1,3,3-tetraisopropyldisiloxane-1,3-diyl)-2'-<i>C</i>-(2-trimethylsilylethynyl)-<small>D</small>-adenosine
Rolf Buff; Helen Stoeckli-Evans; Jürg Hunziker; Acta Crystallographica Section C 54 (1998) 1860–1862; doi:10.1107/S0108270198008117

data_2007950
_publ_section_title
2'-Deoxy-3',5'-<i>O</i>-(1,1,3,3-tetraisopropyldisiloxane-1,3-diyl)-2'-<i>C</i>-(2-trimethylsilylethynyl)-<small>D</small>-adenosine
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1860
_journal_page_last               1862
_journal_paper_doi               10.1107/S0108270198008117
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C27 H47 N5 O4 Si3'
_chemical_formula_sum            'C27 H47 N5 O4 Si3'
_chemical_formula_weight         589.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3229(8)
_cell_length_b                   15.9278(13)
_cell_length_c                   32.613(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.09
_cell_volume                     6920.6(8)
_computing_cell_refinement       'CELL (Stoe & Cie GmbH, Darmstadt, Germany)'
_computing_data_collection
'EXPOSE (Stoe & Cie GmbH, Darmstadt, Germany)'
_computing_data_reduction
'INTEGRATE (Stoe & Cie GmbH, Darmstadt, Germany)'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 0.81_\%A
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Stoe Image Plate Diffraction System'
_diffrn_measurement_method       'phi rotation'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            48944
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.9108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(7)
_refine_ls_extinction_coef       0.00238(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment
;
 In calculated positions and treated as riding atoms using
 SHELXL-97 default parameters. AFIX 137 was used for the methyl H-atoms.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         13033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                8180
_reflns_number_total             13033
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ha1212.cif
_cod_data_source_block           bufflt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.0000P] 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^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007950