Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(croconato-κ^2^<i>O</i>,<i>O</i>')nickel(II)
Chen, Hong-Feng; Fang, Qi; Yu, Wen-Tao; Acta Crystallographica Section E 64 (2008) m1459–; doi:10.1107/S1600536808033771

data_2219940
_publ_section_title
Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(croconato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
_journal_coeditor_code           LX2071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1459
_journal_paper_doi               10.1107/S1600536808033771
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C5 O5) (C10 H8 N2)2]'
_chemical_formula_moiety         'C25 H16 N4 Ni O5'
_chemical_formula_sum            'C25 H16 N4 Ni O5'
_chemical_formula_weight         511.13
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k^2^N,N')(croconato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.725(5)
_cell_length_b                   10.752(5)
_cell_length_c                   15.733(5)
_cell_measurement_reflns_used    2518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.48
_cell_volume                     2152.6(15)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10055
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max_lt       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^)+(0.0372P)^2^+0.0108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                1536
_reflns_number_total             2466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P_2n 2ab'
_cod_database_code               2219940
_cod_database_fobs_code          2219940