Supramolecular hydrogen-bonding networks in bis(adeninium) phthalate phthalic acid 1.45-hydrate
Sridhar, Balasubramanian; Ravikumar, Krishnan; Acta Crystallographica Section C 63 (2007) o212–o214; doi:10.1107/S0108270107006300

data_2015912
_publ_section_title
;
 Supramolecular hydrogen-bonding networks in bis(adeninium) phthalate
 phthalic acid 1.45-hydrate
;
_journal_coeditor_code           LN3036
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o212
_journal_page_last               o214
_journal_paper_doi               10.1107/S0108270107006300
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'2C5 H6 N5 + , C8 H4 O4 2- , C8 H6 O4 , 1.45H2 O'
_chemical_formula_moiety
'2C5 H6 N5 + , C8 H4 O4 2- , C8 H6 O4 , 1.45H2 O'
_chemical_formula_sum            'C26 H24.91 N10 O9.45'
_chemical_formula_weight         628.65
_chemical_name_systematic
;
bis(adeninium) phthalate phthalic acid 1.45-hydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.0100(5)
_cell_length_b                   33.052(2)
_cell_length_c                   24.2496(17)
_cell_measurement_reflns_used    7507
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.47
_cell_volume                     5618.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 1990) and DIAMOND (Brandenburg & Putz,
2005)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50712
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2612.1
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0485P)^2^+2.4152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                4499
_reflns_number_total             4961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3036.cif
_cod_data_source_block           I
_cod_original_cell_volume        5618.4(7)
_cod_database_code               2015912
_cod_database_fobs_code          2015912