Disodium diaquabis(malonato-κ^2^<i>O</i>,<i>O</i>')nickelate(II) dihydrate
Zhu Tao; Li Bao; Yang Guang-Di; Wu Li-Xin; Acta Crystallographica Section E 63 (2007) m409–m410; doi:10.1107/S1600536806055632

data_2212121
_publ_section_title
;
 Disodium diaquabis(malonato-\k^2^<i>O</i>,<i>O</i>')nickelate(II)
 dihydrate
;
_journal_coeditor_code           CV2171
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m409
_journal_page_last               m410
_journal_paper_doi               10.1107/S1600536806055632
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na2 [Ni (C3 H2 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         '2(Na +), C6 H8 Ni O10 2-, 2H2 O1'
_chemical_formula_sum            'C6 H12 Na2 Ni O12'
_chemical_formula_weight         380.85
_chemical_name_systematic
;
Disodium diaquabis(malonato-\k^2^O,O')nickel(II) dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.287(3)
_cell_length_b                   10.070(5)
_cell_length_c                   17.646(10)
_cell_measurement_reflns_used    10182
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      55.12
_cell_measurement_theta_min      6.05
_cell_volume                     1294.9(11)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11928
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  0.7119
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.488
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.009(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0527P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                2678
_reflns_number_total             2858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2171.cif
_cod_data_source_block           I
_cod_database_code               2212121
_cod_database_fobs_code          2212121