Pentaaqua(μ-pyridine-2,6-dicarboxylato-<i>N,O,O</i>',<i>O</i>'')(pyridine-2,6-dicarboxylato-<i>N,O,O</i>'')dinickel(II) dihydrate
Yi-Hang Wen; Zhao-Ji Li; Ye-Yan Qin; Yao Kang; Yu-Biao Chen; Jian-Kai Cheng; Yuan-Gen Yao; Acta Crystallographica Section E 58 (2002) m762–m764; doi:10.1107/S1600536802021669

data_2201597
_publ_section_title
;Pentaaqua(\m-pyridine-2,6-dicarboxylato-<i>N,O,O</i>',<i>O</i>'')(pyridine-2,6-dicarboxylato-<i>N,O,O</i>'')dinickel(II)
 dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m762
_journal_page_last               m764
_journal_paper_doi               10.1107/S1600536802021669
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni2 (C7 H3 N O4)2 (H2 O)5], 2H2 O'
_chemical_formula_moiety         'C14 H16 N2 Ni2 O13, (H2 O)2'
_chemical_formula_sum            'C14 H20 N2 Ni2 O15'
_chemical_formula_weight         573.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.5880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3399(2)
_cell_length_b                   27.2748(6)
_cell_length_c                   9.65930(10)
_cell_measurement_reflns_used    4506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.49
_cell_volume                     2172.56(7)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SMART
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6851
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .34
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.481
_refine_ls_extinction_coef       0.0071(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0544P)^2^+7.4039P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                3290
_reflns_number_total             3767
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6193.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201597
_cod_database_fobs_code          2201597