Poly[aquadi-μ-hippurato-potassium(I)]
S. Natarajan; S. A. Martin Britto Dhas; J. Suresh; S. Athimoolam; Acta Crystallographica Section E 63 (2007) m1941–m1941; doi:10.1107/S1600536807028796

data_2214154
_publ_section_title
;
 Poly[aquadi-\m-hippurato-potassium(I)]
;
_journal_coeditor_code           DN2185
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1941
_journal_page_last               m1941
_journal_paper_doi               10.1107/S1600536807028796
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[K (C9 H8 N2 O3)2 (H2 O)]'
_chemical_formula_moiety         'C18 H18 K N2 O7'
_chemical_formula_sum            'C18 H18 K N2 O7'
_chemical_formula_weight         413.44
_chemical_name_common            Poly[bis(hippurato-O)-aqua-potassium(i)]
_chemical_name_systematic
;
Poly[aquadi-\m-hippurato-potassium(I)]
;
_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           SHELXTL/PC
_cell_angle_alpha                92.59(4)
_cell_angle_beta                 91.45(3)
_cell_angle_gamma                101.33(5)
_cell_formula_units_Z            2
_cell_length_a                   4.867(3)
_cell_length_b                   9.921(7)
_cell_length_c                   20.076(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.87
_cell_measurement_theta_min      9.83
_cell_volume                     948.9(10)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius MACH-3'
_diffrn_measurement_method       \w-2\q
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.9256
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0737
_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^)+(0.1591P)^2^+0.3972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                2044
_reflns_number_total             3327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2185.cif
_cod_data_source_block           I
_cod_database_code               2214154
_cod_database_fobs_code          2214154