Bis[μ-2-(2-carboxylatophenyl)acetato]-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^2^;κ^3^<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)]
Li, Feng; Zeng, Huifang; Yan, Zhaowei; Li, Taohai; Acta Crystallographica Section E 65 (2009) m681–; doi:10.1107/S1600536809018339

data_2221916
_publ_section_title
Bis[\m-2-(2-carboxylatophenyl)acetato]-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^2^;\k^3^<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^-bis[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)]
_journal_coeditor_code           BI2368
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m681
_journal_paper_doi               10.1107/S1600536809018339
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni2 (C9 H6 O4)2 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C42 H32 N4 Ni2 O10'
_chemical_formula_sum            'C42 H32 N4 Ni2 O10'
_chemical_formula_weight         870.14
_chemical_name_systematic
;
Bis[\m-2-(2-carboxylatophenyl)acetato]-
\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^2^;
\k^3^<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^-bis[aqua(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')nickel(II)]
;
_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                 122.900(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.819(3)
_cell_length_b                   19.432(6)
_cell_length_c                   12.898(3)
_cell_measurement_reflns_used    5071
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1436
_cell_volume                     1855.8(10)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2001)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2001)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2001)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD'
_diffrn_measurement_method       \f
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14201
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(CrystalClear; Molecular Structure Corporation & Rigaku, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0409P)^2^+0.7079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3900
_reflns_number_total             4232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2368.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221916
_cod_database_fobs_code          2221916