3':5'-Cyclic nucleotides: two sodium salts of cdTMP
Ślepokura, Katarzyna Anna; Acta Crystallographica Section C 72 (2016) 35–47; doi:10.1107/S2053229615022536

data_2020317
_publ_section_title
;
 3':5'-Cyclic nucleotides: two sodium salts of cdTMP
;
_journal_coeditor_code           SK3608
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              35
_journal_page_last               47
_journal_paper_doi               10.1107/S2053229615022536
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na + , C10 H12 N2 O7 P - , 7H2 O'
_chemical_formula_moiety         'Na +, C10 H12 N2 O7 P -, 7(H2 O)'
_chemical_formula_sum            'C10 H26 N2 Na O14 P'
_chemical_formula_weight         452.29
_chemical_name_common
;
Thymidine 3':5'-cyclic phosphate sodium salt heptahydrate
;
_chemical_name_systematic
;
Sodium thymidine 3':5'-cyclic phosphate heptahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 111.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.307(3)
_cell_length_b                   6.170(2)
_cell_length_c                   14.678(4)
_cell_measurement_reflns_used    18706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.42
_cell_measurement_theta_min      2.82
_cell_volume                     955.6(5)
_computing_cell_refinement
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_computing_data_collection
;
(CrysAlis CCD; Oxford Diffraction, 2010)
;
_computing_data_reduction
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
;
Oxford Xcalibur PX kappa-geometry diffractometer with Onyx CCD camera
;
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.509
_diffrn_reflns_theta_min         2.829
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.448
_refine_ls_abs_structure_details
;
Flack <i>x</i> parameter determined using 2156 quotients
[(I^+^) - (I^-^)]/[(I^+^) + (I^-^)] (Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         8004
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0492P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                7450
_reflns_number_total             8004
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3608sup1.cif
_cod_data_source_block           I_tmpna
_cod_depositor_comments
;Adding full bibliography for 2020317--2020318.cif.

 Adding full bibliography for 2020317--2020318.cif.
;
_cod_database_code               2020317
_cod_database_fobs_code          2020317
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              85134
_shelx_res_checksum              80309
_shelxl_version_number           .2013