μ-Squarato-κ^2^<i>O</i>^1^:<i>O</i>^2^-bis{[2-(2-aminoethyl)pyridine-κ^2^<i>N</i>,<i>N</i>']aquanickel(II)} squarate 0.25-hydrate
Bekdemir, Yunus; Uçar, Ibrahim; Büyükgüngör, Orhan; Acta Crystallographica Section E 64 (2008) m1344–m1345; doi:10.1107/S1600536808030808

data_2219677
_publ_section_title
;\m-Squarato-\k^2^<i>O</i>^1^:<i>O</i>^2^-bis{[2-(2-aminoethyl)pyridine-\k^2^<i>N</i>,<i>N</i>']aquanickel(II)}
 squarate 0.25-hydrate
;
_journal_coeditor_code           PK2116
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1344
_journal_page_last               m1345
_journal_paper_doi               10.1107/S1600536808030808
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni2 (C4 O4) (C7 H10 N2)4 (H2 O)2] C4 O4, 0.25H2 O'
_chemical_formula_moiety         'C32 H44 N8 Ni2 O6 +, C4 O4 -, 0.25(H2 O)'
_chemical_formula_sum            'C36 H44 N8 Ni2 O10.25'
_chemical_formula_weight         870.16
_chemical_name_systematic
;
\m-Squarato-\k^2^O^1^:O^2^-bis{[2-(2-aminoethyl)pyridine-
\k^2^N,N']aquanickel(II)} squarate 0.25-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.572(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.037(3)
_cell_length_b                   8.0409(5)
_cell_length_c                   17.7752(16)
_cell_measurement_reflns_used    24222
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.67
_cell_volume                     3895.4(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12243
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.36
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0385P)^2^+0.9229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                3148
_reflns_number_total             3809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2116.cif
_cod_data_source_block           I
_cod_original_cell_volume        3895.3(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2219677
_cod_database_fobs_code          2219677