The SP Diastereomer of a Dinucleoside Methylphosphonate Methanol Solvate Containing Thymine and N3-Methyl-4-thiothymine Bases
Szabó, T.; Stawinski, J.; Carlson, S.; Norrestam, R.; Acta Crystallographica Section C Crystal Structure Communications 51 (1995) 411–; doi:10.1107/S0108270194006281

data_2019344
_publ_section_title
;
 The SP Diastereomer of a Dinucleoside Methylphosphonate Methanol Solvate
 Containing Thymine and N3-Methyl-4-thiothymine Bases
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              411
_journal_paper_doi               10.1107/S0108270194006281
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C23 H35 N4 O11 P1 S1'
_chemical_formula_sum            'C23 H35 N4 O11 P S'
_chemical_formula_weight         606.59
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.47(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.217(3)
_cell_length_b                   13.589(4)
_cell_length_c                   11.237(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      10.8
_cell_volume                     1406.1(7)
_diffrn_measurement_device       'STOE four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3003
_diffrn_reflns_theta_max         25.5
_diffrn_standards_decay_%        -1.3
_diffrn_standards_interval_time  360
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.4330(10)
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4
_refine_diff_density_min         0.3
_refine_ls_goodness_of_fit_obs   1.76
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     275
_refine_ls_number_reflns         1164
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sF^2^ + 0.0007F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1164
_reflns_number_total             2480
_reflns_observed_criterion       I>5\s(I)
_cod_data_source_file            li1104sup1.cif
_cod_data_source_block           li1104a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-26

 Marking atoms 'CM'' and 'CM''' as belonging to disorder groups '1' and '2'
 with the occupancies of 0.68 and 0.32 respectively.

 Antanas Vaitkus,
 2017-01-26

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-26

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\sF^2^ + 0.0007F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\sF^2^ +
0.0007F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1406.0(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_formula_sum        'C23 H35 N4 O11 P1 S1'
_cod_database_code               2019344