μ-Benzene-1,2,4,5-tetracarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^4^,<i>O</i>^5^-bis[diaqua(phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)] 0.67-hydrate
Zhuang, Changfu; Li, Ning; Yu, Xiao-yang; Acta Crystallographica Section E 68 (2012) m268–m269; doi:10.1107/S1600536812004618

data_2233824
_publ_section_title
;
 \m-Benzene-1,2,4,5-tetracarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^4^,<i>O</i>^5^-bis[diaqua(phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)]
 0.67-hydrate
;
_journal_coeditor_code           HB6579
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m268
_journal_page_last               m269
_journal_paper_doi               10.1107/S1600536812004618
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ni2 (C10 H2 O8) (C12 H8 N2)2 (H2 O)4], 0.67H2 O'
_chemical_formula_moiety         'C34 H26 N4 Ni2 O12, 0.67(H2 O)'
_chemical_formula_sum            'C34 H27.332 N4 Ni2 O12.67'
_chemical_formula_weight         812.02
_chemical_name_systematic
;
\m-Benzene-1,2,4,5-tetracarboxylato-
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^4^,<i>O</i>^5^-
bis[diaqua(phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)]
0.67-hydrate
;
_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                80.18(3)
_cell_angle_beta                 78.23(3)
_cell_angle_gamma                75.27(3)
_cell_formula_units_Z            3
_cell_length_a                   9.855(2)
_cell_length_b                   11.773(2)
_cell_length_c                   21.803(4)
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3.12
_cell_volume                     2376.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20715
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.486
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         9302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+2.0630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                6452
_reflns_number_total             9302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6579.cif
_cod_data_source_block           I
_cod_original_cell_volume        2376.2(8)
_cod_database_code               2233824
_cod_database_fobs_code          2233824