Bis(6'-carboxy-2,2'-bipyridine-6-carboxylato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>^6^)nickel(II) tetrahydrate
Wang, Huimin; Su, Haiquan; Xu, Jinjin; Bai, Fenghua; Gao, Ya; Acta Crystallographica Section E 65 (2009) m352–m353; doi:10.1107/S1600536809006515

data_2221178
_publ_section_title
;Bis(6'-carboxy-2,2'-bipyridine-6-carboxylato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>^6^)nickel(II)
 tetrahydrate
;
_journal_coeditor_code           SI2152
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m352
_journal_page_last               m353
_journal_paper_doi               10.1107/S1600536809006515
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C12 H7 N2 O4)2], 4H2 O'
_chemical_formula_moiety         'C24 H14 N4 Ni O8, 4(H2 O)'
_chemical_formula_sum            'C24 H22 N4 Ni O12'
_chemical_formula_weight         617.17
_chemical_name_systematic
;
Bis(6'-carboxy-2,2'-bipyridine-6-carboxylato-
\k^3^<i>N</i>,<i>N</i>',<i>O</i>^6^)nickel(II) tetrahydrate
;
_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                112.97(3)
_cell_angle_beta                 100.09(3)
_cell_angle_gamma                90.30(3)
_cell_formula_units_Z            2
_cell_length_a                   9.990(2)
_cell_length_b                   10.896(2)
_cell_length_c                   12.565(3)
_cell_measurement_reflns_used    3636
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.908
_cell_measurement_theta_min      1.794
_cell_volume                     1235.7(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC , 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC , 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC , 2005)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2006) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_av_sigmaI/netI    0.2028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7165
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.8464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.748
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1025P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                2745
_reflns_number_total             4305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2152.cif
_cod_data_source_block           I
_cod_original_cell_volume        1235.7(4)
_cod_database_code               2221178
_cod_database_fobs_code          2221178