Benzene-1,3-diammonium bis(pyridine-2,6-dicarboxylato)nickelate(II) pentahydrate
Pasdar, Hoda; Sadat Kashani, Saghi; Aghabozorg, Hossein; Notash, Behrouz; Acta Crystallographica Section E 67 (2011) m193–m194; doi:10.1107/S1600536810054371

data_2228964
_publ_section_title
;
 Benzene-1,3-diammonium bis(pyridine-2,6-dicarboxylato)nickelate(II)
 pentahydrate
;
_journal_coeditor_code           BT5430
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m193
_journal_page_last               m194
_journal_paper_doi               10.1107/S1600536810054371
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C6 H10 N2) [Ni (C7 H3 N O4)2], 5H2 O'
_chemical_formula_moiety         'C6 H10 N2 2+, C14 H6 N2 Ni O8 2-, 5(H2 O)'
_chemical_formula_sum            'C20 H26 N4 Ni O13'
_chemical_formula_weight         589.14
_chemical_name_systematic
;
Benzene-1,3-diammonium bis(pyridine-2,6-dicarboxylato)nickelate(II)
pentahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5331(15)
_cell_length_b                   18.085(4)
_cell_length_c                   18.578(4)
_cell_measurement_reflns_used    6687
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.23
_cell_volume                     2485.3(9)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0896
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18439
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[shape of crystal determined optically
(X-RED and X-SHAPE (Stoe & Cie, 2005)]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6687
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                3608
_reflns_number_total             6687
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5430.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228964
_cod_database_fobs_code          2228964