Crystal structure of bis(1,3-diaminopropane-κ^2^<i>N</i>,<i>N</i>')bis[2-(4-nitrophenyl)acetato-κ<i>O</i>]zinc(II)
Roberts, T. J.; Mehari, T. F.; Assefa, Z.; Hamby, T.; Sykora, R. E.; Acta Crystallographica Section E 71 (2015) m240–m241; doi:10.1107/S2056989015022380

data_2241390
_publ_section_title
;
 Crystal structure of
 bis(1,3-diaminopropane-\k^2^<i>N</i>,<i>N</i>')bis[2-(4-nitrophenyl)acetato-\k<i>O</i>]zinc(II)
;
_journal_coeditor_code           HG5460
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m240
_journal_page_last               m241
_journal_paper_doi               10.1107/S2056989015022380
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C8 H6 N O4)2 (C3 H10 N2)2]'
_chemical_formula_moiety         'C22 H32 N6 O8 Zn'
_chemical_formula_sum            'C22 H32 N6 O8 Zn'
_chemical_formula_weight         573.91
_chemical_name_systematic
Bis(1,3-diaminopropane-\k^2^<i>N</i>,<i>N</i>')bis[2-(4-nitrophenyl)acetato-\k<i>O</i>]zinc(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.119(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3933(18)
_cell_length_b                   11.0261(14)
_cell_length_c                   8.2453(11)
_cell_measurement_reflns_used    2201
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.2000
_cell_measurement_theta_min      3.1640
_cell_volume                     1263.3(3)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>Olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5782
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' '
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0245P)^2^+0.7294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                1858
_reflns_number_total             2243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg5460sup1.cif
_cod_data_source_block           I
_cod_database_code               2241390
_cod_database_fobs_code          2241390