Bis[(2,2-dimethylpropanoyloxy)methyl] {[2-(6-amino-9<i>H</i>-purin-9-yl)ethoxy]methyl}phosphonate–succinic acid (2/1)
Jung, Sungyup; Ha, Jeong-Myeong; Kim, Il Won; Acta Crystallographica Section E 68 (2012) o809–o810; doi:10.1107/S1600536812006873

data_2233954
_publ_section_title
;
 Bis[(2,2-dimethylpropanoyloxy)methyl]
 {[2-(6-amino-9<i>H</i>-purin-9-yl)ethoxy]methyl}phosphonate--succinic
 acid (2/1)
;
_journal_coeditor_code           PK2386
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o809
_journal_page_last               o810
_journal_paper_doi               10.1107/S1600536812006873
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C20 H32 N5 O8 P , C4 H6 O4'
_chemical_formula_moiety         '2(C20 H32 N5 O8 P), C4 H6 O4'
_chemical_formula_sum            'C44 H70 N10 O20 P2'
_chemical_formula_weight         1121.04
_chemical_melting_point          410
_chemical_name_common            'Adefovir dipivoxil 0.5succinic acid'
_chemical_name_systematic
;
Bis[(2,2-dimethylpropanoyloxy)methyl]
{[2-(6-amino-9<i>H</i>-purin-9-yl)ethoxy]methyl}phosphonate--succinic acid (2/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                80.409(8)
_cell_angle_beta                 79.718(9)
_cell_angle_gamma                80.407(8)
_cell_formula_units_Z            1
_cell_length_a                   7.7122(12)
_cell_length_b                   10.1577(15)
_cell_length_c                   19.185(3)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.18
_cell_volume                     1443.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49737
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0783P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                4593
_reflns_number_total             7222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2386.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C20 H32 N5 O8 P, 0.5(C4 H6 O4)'
_cod_original_formula_iupac      'C20 H32 N5 O8 P , 0.5C4 H6 O4'
_cod_original_formula_sum        'C22 H35 N5 O10 P'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     560.52
_cod_database_code               2233954
_cod_database_fobs_code          2233954