Diacetatobis(propane-1,3-diamine)nickel(II) dihydrate
Khan, Islam Ullah; Ejaz; Şahin, Onur; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) m436–m437; doi:10.1107/S1600536810010172

data_2225697
_publ_section_title
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 Diacetatobis(propane-1,3-diamine)nickel(II) dihydrate
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_journal_coeditor_code           SI2249
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m436
_journal_page_last               m437
_journal_paper_doi               10.1107/S1600536810010172
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C2 H3 O2)2 (C3 H10 N2)2] , 2H2 O'
_chemical_formula_moiety         'C10 H26 N4 Ni O4, 2(H2 O)'
_chemical_formula_sum            'C10 H30 N4 Ni O6'
_chemical_formula_weight         361.09
_chemical_name_systematic
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Diacetatobis(propane-1,3-diamine)nickel(II) dihydrate
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_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
_cell_angle_alpha                73.933(2)
_cell_angle_beta                 80.797(3)
_cell_angle_gamma                75.323(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6268(3)
_cell_length_b                   7.8164(3)
_cell_length_c                   8.9123(4)
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.78
_cell_volume                     427.12(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7230
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2078
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0798P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                2021
_reflns_number_total             2078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2249.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               2225697
_cod_database_fobs_code          2225697