Tetraaqua(2,2'-bipyridine)nickel(II) terephthalate
Hong-Ping Xiao; Zhan Shi; Long-Guan Zhu; Ru-Ren Xu; Wen-Qin Pang; Acta Crystallographica Section C 59 (2003) m82–m83; doi:10.1107/S0108270103002087

data_2013163
_publ_section_title
;
 Tetraaqua(2,2'-bipyridine)nickel(II) terephthalate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m82
_journal_page_last               m83
_journal_paper_doi               10.1107/S0108270103002087
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (C10 H8 N2) (H2 O)4] (C8 H4 O4)'
_chemical_formula_moiety         'C10 H16 N2 Ni O4 2+, C8 H4 O4 2-'
_chemical_formula_sum            'C18 H20 N2 Ni O8'
_chemical_formula_weight         451.07
_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                 102.427(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5503(2)
_cell_length_b                   23.5347(9)
_cell_length_c                   11.1050(4)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      'same as data collection'
_cell_measurement_theta_min      'same as data collection'
_cell_volume                     1927.06(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXP97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15571
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        'not measured'
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.622
_refine_diff_density_min         -0.722
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5600
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0478
_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^)+(0.068P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                3567
_reflns_number_total             5600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1242.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013163
_cod_database_fobs_code          2013163