Hemipiperazinediium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')gallate(III) pyridine-2,6-dicarboxylic acid dihydrate
Rafizadeh, Masoud; Nemati, Andya; Derikvand, Zohreh; Acta Crystallographica Section E 64 (2008) m1298–m1299; doi:10.1107/S1600536808029140

data_2219549
_publ_section_title
;
 Hemipiperazinediium
 bis(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')gallate(III)
 pyridine-2,6-dicarboxylic acid dihydrate
;
_journal_coeditor_code           CV2438
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1298
_journal_page_last               m1299
_journal_paper_doi               10.1107/S1600536808029140
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(C4 H12 N2)0.5 [Ga (C7 H3 N O4)2], C7 H5 N O4, 2H2 O'
_chemical_formula_moiety
'0.5C4 H12 N2 2+ , C14 H6 Ga N2 O8 -, C7 H5 N O4 , 2H2 O'
_chemical_formula_sum            'C23 H21 Ga N4 O14'
_chemical_formula_weight         647.16
_chemical_name_systematic
;
Hemipiperazinediium
bis(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')gallate(III)
pyridine-2,6-dicarboxylic acid dihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                65.7151(10)
_cell_angle_beta                 80.0391(10)
_cell_angle_gamma                86.9150(11)
_cell_formula_units_Z            2
_cell_length_a                   8.6434(4)
_cell_length_b                   11.8582(5)
_cell_length_c                   13.7907(6)
_cell_measurement_reflns_used    6643
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.39
_cell_volume                     1268.75(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus(Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13018
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.844
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0430P)^2^+2.1200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                5263
_reflns_number_total             6067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2438.cif
_cod_data_source_block           I
_cod_original_cell_volume        1268.74(10)
_cod_database_code               2219549
_cod_database_fobs_code          2219549