Bis(guanidinium) bis(4-hydroxypyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickelate(II) dihydrate
Aghabozorg, Hossein; Motyeian, Elham; Attar Gharamaleki, Jafar; Soleimannejad, Janet; Ghadermazi, Mohammad; Elizabeth Spey Sharon; Acta Crystallographica Section E 64 (2008) m144–m145; doi:10.1107/S1600536807065026

data_2217233
_publ_section_title
;Bis(guanidinium)
 bis(4-hydroxypyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickelate(II)
 dihydrate
;
_journal_coeditor_code           OM2189
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m144
_journal_page_last               m145
_journal_paper_doi               10.1107/S1600536807065026
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C H6 N3)2 [Ni (C7 H3 N O5)2], 2H2 O'
_chemical_formula_moiety         '2(C H6 N3 +), C14 H6 N2 Ni O10 2-, 2(H2 O)'
_chemical_formula_sum            'C16 H22 N8 Ni O12'
_chemical_formula_weight         577.13
_chemical_name_systematic
;
Bis(guanidinium)
bis(4-hydroxypyridine-2,6-dicarboxylato-\k^3^O^2^,N,O^6^)nickelate(II)
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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.415(3)
_cell_angle_beta                 103.099(3)
_cell_angle_gamma                91.938(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9253(6)
_cell_length_b                   9.9060(6)
_cell_length_c                   13.2186(9)
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.26
_cell_measurement_theta_min      2.35
_cell_volume                     1111.99(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
SHELXTL (Bruker, 2005) and
Mercury (Version 1.4.2; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46516
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.35
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.612
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         10497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_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^+0.2702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                9650
_reflns_number_total             10497
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2189.cif
_cod_data_source_block           I
_cod_database_code               2217233
_cod_database_fobs_code          2217233