Structure of a modified nucleoside, 3'α-diethylphosphono-3'β-hydroxy-5'-<i>O</i>-tritylthymidine
Capron, Mark A.; McEldoon, Wenkui L.; Baenziger, Norman C.; Wiemer, David F.; Acta Crystallographica Section C 50 (1994) 291–294; doi:10.1107/S0108270193008662

data_2009502
_publ_contact_author             'David F. Wiemer'
_publ_section_title
;
 Structure of a modified nucleoside,
 3'\a-diethylphosphono-3'\b-hydroxy-5'-<i>O</i>-tritylthymidine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              291
_journal_page_last               294
_journal_paper_doi               10.1107/S0108270193008662
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C33 H37 N2 O8 P1, C2 H6 O'
_chemical_formula_sum            'C35 H43 N2 O9 P'
_chemical_formula_weight         666.7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 99.76(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.651(4)
_cell_length_b                   19.133(19)
_cell_length_c                   10.832(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1767(2)
_computing_cell_refinement       Molen
_computing_data_collection       'Molen (Fair, 1990)'
_computing_data_reduction        Molen
_computing_molecular_graphics    'OPTEP (Johnson, 1965)'
_computing_publication_material  Molen
_computing_structure_refinement  Molen
_computing_structure_solution    Molen
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'profile data from \q-2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4974
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1.3
_diffrn_standards_interval_count '200 for orientation standards'
_diffrn_standards_interval_time  '60 min for intensity standards'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.26
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.12
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment
;
All H atoms were included in the structure factor calculation at fixed
positions except H(4') which was included in the least-squares refinement.
;
_refine_ls_number_parameters     381
_refine_ls_number_reflns         1977
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.19
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.06F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.097
_reflns_number_observed          1977
_reflns_number_total             3214
_reflns_observed_criterion       I>3\s
_cod_data_source_file            st1082.cif
_cod_data_source_block           capron
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
(0.06F)^2^]' 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^(F) + (0.06F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1767(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C35 H43 N2 O9 P1'
_cod_database_code               2009502