Tetraaquabis(6-chloropyridine-3-carboxylato-κ<i>O</i>)nickel(II) tetrahydrate
Xia, Qiao-Hua; Guo, Zhong-Fu; Liu, Li; Lv, Jian-Quan; Li, Bing; Acta Crystallographica Section E 68 (2012) m1393–; doi:10.1107/S160053681204322X

data_2236084
_publ_section_title
;
 Tetraaquabis(6-chloropyridine-3-carboxylato-\k<i>O</i>)nickel(II)
 tetrahydrate
;
_journal_coeditor_code           BQ2376
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1393
_journal_paper_doi               10.1107/S160053681204322X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C6 H3 Cl N O2)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C12 H14 Cl2 N2 Ni O8, 4(H2 O)'
_chemical_formula_sum            'C12 H22 Cl2 N2 Ni O12'
_chemical_formula_weight         515.91
_chemical_name_systematic
;
Tetraaquabis(6-chloropyridine-3-carboxylato-\k<i>O</i>)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                86.35(3)
_cell_angle_beta                 77.78(3)
_cell_angle_gamma                64.55(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0245(14)
_cell_length_b                   7.3436(15)
_cell_length_c                   11.547(2)
_cell_measurement_reflns_used    4651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     525.4(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5167
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.409
_refine_ls_extinction_coef       0.115(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0344P)^2^+0.1122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                2170
_reflns_number_total             2371
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2376.cif
_cod_data_source_block           I
_cod_database_code               2236084
_cod_database_fobs_code          2236084