Diaquabis(1,3-propanediamine)nickel(II) squarate tetrahydrate
Temel, Ersin; Erer, Hakan; Yeşilel, Okan Zafer; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) m735–m736; doi:10.1107/S160053680902087X

data_2222353
_publ_contact_author
;
'Orhan B\"uy\"ukg\"ung\"or'
Department of Physics,
Faculty of Arts and Sciences,
Ondokuz May\?is University,
Kurupelit
TR-55139
Samsun
Turkey
;
_publ_section_title
;
 Diaquabis(1,3-propanediamine)nickel(II) squarate tetrahydrate
;
_journal_coeditor_code           HK2703
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m735
_journal_page_last               m736
_journal_paper_doi               10.1107/S160053680902087X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C3 H10 N2 )2 (H2 O)2](C4 O4) , 4H2 O'
_chemical_formula_moiety         'C6 H24 N4 Ni O2, C4 O4, 4H2 O'
_chemical_formula_sum            'C10 H32 N4 Ni O10'
_chemical_formula_weight         427.09
_chemical_name_systematic
;
Diaquabis(1,3-propanediamine)nickel(II) squarate tetrahydrate
;
_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                 117.570(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0429(4)
_cell_length_b                   9.1752(5)
_cell_length_c                   14.6510(8)
_cell_measurement_reflns_used    2204
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.22
_cell_volume                     958.40(9)
_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    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS II diffractometer'
_diffrn_measurement_method       'w-scan rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7288
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.06
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456.0
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0282P)^2^+0.2118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                2003
_reflns_number_total             2204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2703.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222353
_cod_database_fobs_code          2222353