Adenin-1-ium hydrogen isophthalate dimethylformamide monosolvate
Koteswara Rao, Vandavasi; Siddiqui, Tausif; Zeller, Matthias; Lovelace-Cameron, Sherri R.; Acta Crystallographica Section E 70 (2014) o166–o167; doi:10.1107/S1600536813034971

data_2239083
_publ_section_title
;
 Adenin-1-ium hydrogen isophthalate dimethylformamide monosolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o166
_journal_page_last               o167
_journal_paper_doi               10.1107/S1600536813034971
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C5 H6.30 N5 + , C8 H4.70 O4 -, C3 H7 N O'
_chemical_formula_moiety         'C8 H4.70 O4, C5 H6.30 N5, C3 H7 N O'
_chemical_formula_sum            'C16 H18 N6 O5'
_chemical_formula_weight         374.36
_chemical_name_systematic
;
Adenin-1-ium hydrogen isophthalate dimethylformamide monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   38.307(18)
_cell_length_b                   46.05(2)
_cell_length_c                   3.7832(18)
_cell_measurement_reflns_used    290
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      4.27
_cell_volume                     6674(5)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL-2013 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3888
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         30.602
_diffrn_reflns_theta_min         1.383
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       plate
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+48.0632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2328
_reflns_number_gt                2703
_reflns_number_total             3888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su2677sup1.cif
_cod_data_source_block           I
_cod_database_code               2239083
_cod_database_fobs_code          2239083
_shelx_hkl_checksum              60590
_shelx_res_checksum              26788
_shelxl_version_number           .2013