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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2005-04-13
_journal_date_accepted     2005-05-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      6
_journal_page_first     m1099
_journal_page_last     m1100
_journal_paper_category     EM
_publ_contact_author_name     'Professor Bai-Wang Sun'
_publ_contact_author_address
;
Department of Chemistry and Chemical Engineering
Southeast University
Nanjing 210096
People's Republic of China
;
_publ_contact_author_email     chmsunbw@seu.edu.cn
_publ_contact_author_fax     '86-25-83793171'
_publ_contact_author_phone     '86-25-83792370-8023'
_publ_section_title
;
Diazidobis(1,7-phenanthroline)zinc(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Sun, Bai-Wang'
;
Department of Chemistry and Chemical Engineering
Southeast University
Nanjing 210096
People's Republic of China
;
    'Du Lin'
;
Department of Chemistry
Yunnan University
Kunming 650091
People's Republic of China
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Diazidobis(1,7-phenanthroline)zinc(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H16 N10 Zn'
_chemical_formula_sum     'C24 H16 N10 Zn'
_chemical_formula_iupac     '[Zn (N3)2 (C12 H8 N2)2]'
_chemical_formula_weight     509.84
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'I b c a'
_symmetry_space_group_name_Hall     '-I 2b 2c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    'x+1/2, y+1/2, z+1/2'
    '-x+1, -y+1/2, z+1'
    '-x+1/2, y+1, -z+1'
    'x+1, -y+1, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
    '-x+1/2, -y+1/2, -z+1/2'
    'x, y+1/2, -z'
    'x+1/2, -y, z'
    '-x, y, z+1/2'
_cell_length_a     13.7823(13)
_cell_length_b     17.5908(17)
_cell_length_c     18.1368(18)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     4397.1(7)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     18030
_cell_measurement_theta_min     2.32
_cell_measurement_theta_max     30.04
_cell_measurement_temperature     223(2)
_exptl_crystal_description     polyhedron
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.540
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2080
_exptl_absorpt_coefficient_mu     1.154
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.748
_exptl_absorpt_correction_T_max     0.812
_exptl_special_details
;
;
_diffrn_ambient_temperature     223(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     18030
_diffrn_reflns_av_R_equivalents     0.0544
_diffrn_reflns_av_sigmaI/netI     0.0414
_diffrn_reflns_theta_min     2.32
_diffrn_reflns_theta_max     30.04
_diffrn_reflns_theta_full     27.50
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -24
_diffrn_reflns_limit_k_max     24
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3214
_reflns_number_gt     2346
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0656
_refine_ls_R_factor_gt     0.0446
_refine_ls_wR_factor_gt     0.1103
_refine_ls_wR_factor_ref     0.1227
_refine_ls_goodness_of_fit_ref     1.018
_refine_ls_restrained_S_all     1.018
_refine_ls_number_reflns     3214
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
      'calc w = 1/[σ²(Fo²)+(0.0691P)²+1.193P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.492
_refine_diff_density_min     -0.277
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 2002)'
_computing_publication_material     SHELXTL
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Zn1 0.2500 0.186831(18) 0.5000 0.03046(13) Uani d S 1 . . Zn
    N1 0.28503(16) 0.24571(13) 0.41260(13) 0.0556(6) Uani d . 1 . . N
    N2 0.22804(14) 0.26275(12) 0.36704(12) 0.0455(5) Uani d . 1 . . N
    N3 0.1759(2) 0.27972(19) 0.32123(16) 0.0891(9) Uani d . 1 . . N
    N4 0.12407(11) 0.12997(9) 0.47862(9) 0.0275(3) Uani d . 1 . . N
    N5 -0.07213(12) -0.04606(10) 0.34128(11) 0.0352(4) Uani d . 1 . . N
    C1 0.20011(13) 0.04145(12) 0.39642(12) 0.0322(4) Uani d . 1 . . C
    H1A 0.2610 0.0624 0.4079 0.039 Uiso calc R 1 . . H
    C2 0.19409(14) -0.01845(12) 0.34947(12) 0.0343(4) Uani d . 1 . . C
    H2A 0.2513 -0.0388 0.3293 0.041 Uiso calc R 1 . . H
    C3 0.09528(16) -0.11401(11) 0.28265(12) 0.0371(5) Uani d . 1 . . C
    H3A 0.1510 -0.1374 0.2632 0.044 Uiso calc R 1 . . H
    C4 0.00450(16) -0.14043(13) 0.26537(12) 0.0403(5) Uani d . 1 . . C
    H4A -0.0032 -0.1820 0.2333 0.048 Uiso calc R 1 . . H
    C5 -0.07613(15) -0.10478(12) 0.29613(13) 0.0407(5) Uani d . 1 . . C
    H5A -0.1377 -0.1239 0.2839 0.049 Uiso calc R 1 . . H
    C6 -0.05925(14) 0.07644(11) 0.44182(12) 0.0321(4) Uani d . 1 . . C
    H6A -0.1216 0.0597 0.4285 0.039 Uiso calc R 1 . . H
    C7 -0.04867(15) 0.13272(13) 0.49300(11) 0.0351(5) Uani d . 1 . . C
    H7A -0.1031 0.1543 0.5161 0.042 Uiso calc R 1 . . H
    C8 0.04435(16) 0.15738(13) 0.51017(11) 0.0330(4) Uani d . 1 . . C
    H8A 0.0513 0.1955 0.5461 0.040 Uiso calc R 1 . . H
    C9 0.11483(13) 0.07261(10) 0.42825(11) 0.0261(4) Uani d . 1 . . C
    C10 0.10300(14) -0.05116(10) 0.33011(11) 0.0299(4) Uani d . 1 . . C
    C11 0.01741(13) -0.01922(10) 0.35832(11) 0.0273(4) Uani d . 1 . . C
    C12 0.02268(13) 0.04355(10) 0.40913(11) 0.0263(4) Uani d . 1 . . C
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Zn1 0.02720(19) 0.02784(19) 0.0363(2) 0.000 -0.01262(13) 0.000
    N1 0.0437(11) 0.0627(14) 0.0605(14) -0.0178(10) -0.0223(10) 0.0301(11)
    N2 0.0431(10) 0.0443(11) 0.0492(12) 0.0018(9) -0.0082(9) 0.0117(9)
    N3 0.0705(17) 0.127(2) 0.0702(18) 0.0125(17) -0.0255(15) 0.0412(17)
    N4 0.0232(8) 0.0267(8) 0.0326(8) 0.0026(6) -0.0056(6) -0.0019(6)
    N5 0.0238(8) 0.0377(9) 0.0441(10) -0.0057(7) -0.0069(7) -0.0015(8)
    C1 0.0181(9) 0.0389(11) 0.0397(11) 0.0004(8) -0.0049(7) -0.0055(8)
    C2 0.0224(9) 0.0407(11) 0.0398(11) 0.0038(8) -0.0024(8) -0.0071(9)
    C3 0.0365(11) 0.0321(10) 0.0425(12) 0.0033(8) -0.0030(9) -0.0056(9)
    C4 0.0434(12) 0.0317(11) 0.0457(13) -0.0032(8) -0.0096(10) -0.0075(9)
    C5 0.0313(11) 0.0386(12) 0.0520(13) -0.0093(9) -0.0107(9) -0.0042(10)
    C6 0.0196(9) 0.0346(10) 0.0421(12) 0.0004(7) -0.0025(8) 0.0017(8)
    C7 0.0246(9) 0.0379(11) 0.0430(12) 0.0070(8) 0.0015(8) -0.0024(8)
    C8 0.0317(11) 0.0296(10) 0.0376(12) 0.0055(8) -0.0038(8) -0.0041(8)
    C9 0.0214(8) 0.0279(9) 0.0289(9) 0.0002(7) -0.0045(7) 0.0007(7)
    C10 0.0252(9) 0.0307(10) 0.0338(10) 0.0004(7) -0.0048(8) -0.0023(8)
    C11 0.0203(8) 0.0292(9) 0.0325(10) -0.0021(7) -0.0045(7) 0.0003(7)
    C12 0.0197(8) 0.0279(9) 0.0313(10) -0.0003(7) -0.0023(7) 0.0020(7)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn1 N1 7_545 1.954(2) y
    Zn1 N1 . 1.954(2) ?
    Zn1 N4 . 2.0403(16) y
    Zn1 N4 7_545 2.0403(16) ?
    N1 N2 . 1.179(3) y
    N2 N3 . 1.138(3) y
    N4 C8 . 1.329(3) y
    N4 C9 . 1.367(2) y
    N5 C5 . 1.319(3) y
    N5 C11 . 1.357(2) y
    C1 C2 . 1.357(3) ?
    C1 C9 . 1.420(3) ?
    C1 H1A . 0.9400 ?
    C2 C10 . 1.425(3) ?
    C2 H2A . 0.9400 ?
    C3 C4 . 1.371(3) ?
    C3 C10 . 1.405(3) ?
    C3 H3A . 0.9400 ?
    C4 C5 . 1.393(3) ?
    C4 H4A . 0.9400 ?
    C5 H5A . 0.9400 ?
    C6 C7 . 1.365(3) ?
    C6 C12 . 1.400(3) ?
    C6 H6A . 0.9400 ?
    C7 C8 . 1.389(3) ?
    C7 H7A . 0.9400 ?
    C8 H8A . 0.9400 ?
    C9 C12 . 1.412(2) ?
    C10 C11 . 1.403(3) ?
    C11 C12 . 1.440(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Zn1 N1 7_545 . 115.98(15) y
    N1 Zn1 N4 7_545 . 101.76(8) y
    N1 Zn1 N4 . . 108.41(8) y
    N1 Zn1 N4 7_545 7_545 108.41(8) ?
    N1 Zn1 N4 . 7_545 101.76(8) ?
    N4 Zn1 N4 . 7_545 121.29(9) y
    N2 N1 Zn1 . . 122.60(18) y
    N3 N2 N1 . . 177.4(3) y
    C8 N4 C9 . . 118.58(17) y
    C8 N4 Zn1 . . 116.33(13) y
    C9 N4 Zn1 . . 124.61(13) y
    C5 N5 C11 . . 116.86(18) ?
    C2 C1 C9 . . 120.28(17) ?
    C2 C1 H1A . . 119.9 ?
    C9 C1 H1A . . 119.9 ?
    C1 C2 C10 . . 121.46(18) ?
    C1 C2 H2A . . 119.3 ?
    C10 C2 H2A . . 119.3 ?
    C4 C3 C10 . . 118.4(2) ?
    C4 C3 H3A . . 120.8 ?
    C10 C3 H3A . . 120.8 ?
    C3 C4 C5 . . 118.9(2) ?
    C3 C4 H4A . . 120.5 ?
    C5 C4 H4A . . 120.5 ?
    N5 C5 C4 . . 124.61(19) ?
    N5 C5 H5A . . 117.7 ?
    C4 C5 H5A . . 117.7 ?
    C7 C6 C12 . . 120.10(18) ?
    C7 C6 H6A . . 119.9 ?
    C12 C6 H6A . . 119.9 ?
    C6 C7 C8 . . 118.53(19) ?
    C6 C7 H7A . . 120.7 ?
    C8 C7 H7A . . 120.7 ?
    N4 C8 C7 . . 123.58(19) ?
    N4 C8 H8A . . 118.2 ?
    C7 C8 H8A . . 118.2 ?
    N4 C9 C12 . . 120.99(17) ?
    N4 C9 C1 . . 118.66(16) ?
    C12 C9 C1 . . 120.33(17) ?
    C11 C10 C3 . . 118.34(17) ?
    C11 C10 C2 . . 119.29(17) ?
    C3 C10 C2 . . 122.36(19) ?
    N5 C11 C10 . . 122.83(17) ?
    N5 C11 C12 . . 117.29(17) ?
    C10 C11 C12 . . 119.86(16) ?
    C6 C12 C9 . . 118.14(17) ?
    C6 C12 C11 . . 123.17(17) ?
    C9 C12 C11 . . 118.69(17) ?
