Trisodium diaquabis(malonato-κ^2^<i>O</i>,<i>O</i>')nickelate(II) chloride hexahydrate
Li, Bao; Ye, Ling; Yang, Guang-Di; Wu, Li-Xin; Acta Crystallographica Section E 62 (2006) m3155–m3157; doi:10.1107/S1600536806044473

data_2210953
_publ_section_title
;
 Trisodium diaquabis(malonato-\k^2^<i>O</i>,<i>O</i>')nickelate(II)
 chloride hexahydrate
;
_journal_coeditor_code           CV2138
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3155
_journal_page_last               m3157
_journal_paper_doi               10.1107/S1600536806044473
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na3 [Ni (C3 H2 O4)2] Cl, 6H2 O'
_chemical_formula_moiety         '3(Na +), C6 H8 Ni O10 2-, Cl -, 6H2 O1'
_chemical_formula_sum            'C6 H20 Cl Na3 Ni O16'
_chemical_formula_weight         511.35
_chemical_name_systematic
;
Trisodium diaquabis(malonato-\k^2^O,O')nickel(II) chloride hexahydrate
;
_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
_cell_angle_alpha                93.51(3)
_cell_angle_beta                 92.75(3)
_cell_angle_gamma                110.19(2)
_cell_formula_units_Z            2
_cell_length_a                   7.053(3)
_cell_length_b                   9.615(5)
_cell_length_c                   14.624(10)
_cell_measurement_reflns_used    8146
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      6.17
_cell_volume                     926.5(9)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8824
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.6993
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.302
_refine_ls_extinction_coef       0.066(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.327
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0119P)^2^+0.8306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                3809
_reflns_number_total             4156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2138.cif
_cod_data_source_block           I
_cod_database_code               2210953
_cod_database_fobs_code          2210953