Bis(nitrato-κ<i>O</i>)(3-oxapentane-1,5-diamine-κ^3^<i>N</i>,<i>O</i>,<i>N</i>')zinc(II)
Jia, Fei; Kou, Fan; Liu, Bin; Jia, Bei-Bei; Wu, Hui-Lu; Acta Crystallographica Section E 67 (2011) m764–; doi:10.1107/S1600536811018010

data_2230535
_publ_section_title
;
 Bis(nitrato-\k<i>O</i>)(3-oxapentane-1,5-diamine-\k^3^<i>N</i>,<i>O</i>,<i>N</i>')zinc(II)
;
_journal_coeditor_code           XU5211
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m764
_journal_paper_doi               10.1107/S1600536811018010
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (N O3)2 (C4 H12 N2 O)]'
_chemical_formula_moiety         'C4 H12 N4 O7 Zn'
_chemical_formula_sum            'C4 H12 N4 O7 Zn'
_chemical_formula_weight         293.55
_chemical_name_systematic
;
Bis(nitrato-\k<i>O</i>)(3-oxapentane-1,5-diamine-
\k^3^<i>N</i>,<i>O</i>,<i>N</i>')zinc(II)
;
_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                103.97(2)
_cell_angle_beta                 101.90(2)
_cell_angle_gamma                115.879(18)
_cell_formula_units_Z            2
_cell_length_a                   8.031(19)
_cell_length_b                   8.034(19)
_cell_length_c                   9.55(2)
_cell_measurement_reflns_used    1744
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.35
_cell_volume                     503(2)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2969
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.475
_exptl_absorpt_correction_T_max  0.5654
_exptl_absorpt_correction_T_min  0.5239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0269P)^2^+0.3287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                1543
_reflns_number_total             1712
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5211.cif
_cod_data_source_block           I
_cod_database_code               2230535
_cod_database_fobs_code          2230535