#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/50/2015038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015038
loop_
_publ_author_name
'You, Zhong-Lu'
_publ_section_title
;
 Di-μ-azido-bis{[1-(2-pyridylmethyliminomethyl)-2-naphtholato]zinc(II)}
;
_journal_coeditor_code           OB1242
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m432
_journal_page_last               m434
_journal_paper_doi               10.1107/S0108270105026260
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn2 (C17 H13 N2 O)2 (N3)2]'
_chemical_formula_moiety         'C34 H26 N10 O2 Zn2'
_chemical_formula_sum            'C34 H26 N10 O2 Zn2'
_chemical_formula_weight         737.39
_chemical_name_systematic
;
Di-μ-azido-bis{[1-(pyridin-2-ylmethyliminomethyl)-2-naphtholato]zinc(II)}
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5870(10)
_cell_length_b                   14.746(2)
_cell_length_c                   13.692(2)
_cell_measurement_reflns_used    2253
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.69
_cell_volume                     1530.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8467
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.7704
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0457
_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/[σ²(Fo²)+(0.0656P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                2491
_reflns_number_total             3406
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob1242.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015038
_cod_database_fobs_code          2015038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.28270(5) 0.02511(2) 0.48926(3) 0.03900(15) Uani d . 1 . . Zn
O1 0.2176(3) -0.05608(14) 0.58940(15) 0.0421(5) Uani d . 1 . . O
N1 0.1394(3) 0.12139(16) 0.54036(18) 0.0374(6) Uani d . 1 . . N
N2 0.3156(3) 0.11495(18) 0.38190(17) 0.0377(6) Uani d . 1 . . N
N3 0.4231(3) -0.07074(17) 0.42703(18) 0.0399(6) Uani d . 1 . . N
N4 0.3887(3) -0.1492(2) 0.43811(18) 0.0418(6) Uani d . 1 . . N
N5 0.3600(5) -0.2250(2) 0.4454(2) 0.0694(10) Uani d . 1 . . N
C1 0.0354(4) 0.04268(19) 0.6822(2) 0.0344(7) Uani d . 1 . . C
C2 0.1264(4) -0.03955(19) 0.6652(2) 0.0358(7) Uani d . 1 . . C
C3 0.1202(4) -0.1095(2) 0.7363(2) 0.0460(8) Uani d . 1 . . C
H3 0.1805 -0.1634 0.7262 0.055 Uiso calc R 1 . . H
C4 0.0293(5) -0.1000(2) 0.8179(2) 0.0505(8) Uani d . 1 . . C
H4 0.0315 -0.1468 0.8635 0.061 Uiso calc R 1 . . H
C5 -0.1698(5) -0.0125(3) 0.9213(3) 0.0590(10) Uani d . 1 . . C
H5 -0.1709 -0.0601 0.9658 0.071 Uiso calc R 1 . . H
C6 -0.2633(5) 0.0629(3) 0.9387(3) 0.0630(10) Uani d . 1 . . C
H6 -0.3271 0.0672 0.9950 0.076 Uiso calc R 1 . . H
C7 -0.2644(5) 0.1340(3) 0.8726(3) 0.0575(9) Uani d . 1 . . C
H7 -0.3288 0.1862 0.8846 0.069 Uiso calc R 1 . . H
C8 -0.1703(4) 0.1274(2) 0.7895(2) 0.0470(8) Uani d . 1 . . C
H8 -0.1743 0.1754 0.7453 0.056 Uiso calc R 1 . . H
C9 -0.0686(4) 0.0511(2) 0.7689(2) 0.0376(7) Uani d . 1 . . C
C10 -0.0692(5) -0.0211(2) 0.8363(2) 0.0444(8) Uani d . 1 . . C
C11 0.0467(4) 0.1168(2) 0.6175(2) 0.0384(7) Uani d . 1 . . C
H11 -0.0195 0.1678 0.6318 0.046 Uiso calc R 1 . . H
C12 0.1348(5) 0.2054(2) 0.4849(2) 0.0508(8) Uani d . 1 . . C
H12A 0.1801 0.2545 0.5259 0.061 Uiso calc R 1 . . H
H12B 0.0139 0.2196 0.4647 0.061 Uiso calc R 1 . . H
C13 0.2437(4) 0.1971(2) 0.3965(2) 0.0409(7) Uani d . 1 . . C
C14 0.2656(4) 0.2675(2) 0.3328(3) 0.0505(8) Uani d . 1 . . C
H14 0.2156 0.3238 0.3446 0.061 Uiso calc R 1 . . H
C15 0.3632(4) 0.2542(3) 0.2505(2) 0.0527(9) Uani d . 1 . . C
H15 0.3805 0.3014 0.2069 0.063 Uiso calc R 1 . . H
C16 0.4326(5) 0.1710(3) 0.2351(2) 0.0549(9) Uani d . 1 . . C
H16 0.4955 0.1602 0.1795 0.066 Uiso calc R 1 . . H
C17 0.4100(4) 0.1029(2) 0.3015(2) 0.0456(8) Uani d . 1 . . C
H17 0.4613 0.0467 0.2909 0.055 Uiso calc R 1 . . H
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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 N1 . 91.89(10) y
O1 Zn1 N3 . 91.30(10) y
N1 Zn1 N3 . 175.74(10) y
O1 Zn1 N2 . 172.02(10) y
N1 Zn1 N2 . 82.55(10) y
N3 Zn1 N2 . 93.98(11) y
O1 Zn1 N3 3_656 95.28(10) y
N1 Zn1 N3 3_656 97.94(11) y
N2 Zn1 N3 3_656 91.17(11) y
N3 Zn1 N3 3_656 84.56(11) y
Zn1 N3 Zn1 3_656 95.44(10) y
C2 O1 Zn1 . 128.62(19) ?
C11 N1 C12 . 118.0(3) ?
C11 N1 Zn1 . 126.1(2) ?
C12 N1 Zn1 . 115.90(19) ?
C13 N2 C17 . 118.2(3) ?
C13 N2 Zn1 . 114.9(2) ?
C17 N2 Zn1 . 126.8(2) ?
N4 N3 Zn1 . 120.6(2) yes
N4 N3 Zn1 3_656 112.9(2) yes
C11 C1 C2 . 121.0(3) ?
C11 C1 C9 . 119.6(3) ?
C2 C1 C9 . 119.4(3) ?
O1 C2 C1 . 124.9(3) ?
O1 C2 C3 . 116.6(3) ?
C1 C2 C3 . 118.5(3) ?
C4 C3 C2 . 121.8(3) ?
C4 C3 H3 . 119.1 ?
C2 C3 H3 . 119.1 ?
C3 C4 C10 . 122.0(3) ?
C3 C4 H4 . 119.0 ?
C10 C4 H4 . 119.0 ?
C6 C5 C10 . 121.6(4) ?
C6 C5 H5 . 119.2 ?
C10 C5 H5 . 119.2 ?
C5 C6 C7 . 119.9(3) ?
C5 C6 H6 . 120.1 ?
C7 C6 H6 . 120.1 ?
C8 C7 C6 . 120.0(3) ?
C8 C7 H7 . 120.0 ?
C6 C7 H7 . 120.0 ?
C7 C8 C9 . 122.3(3) ?
C7 C8 H8 . 118.8 ?
C9 C8 H8 . 118.8 ?
C8 C9 C10 . 117.2(3) ?
C8 C9 C1 . 123.7(3) ?
C10 C9 C1 . 119.1(3) ?
C9 C10 C4 . 119.2(3) ?
C9 C10 C5 . 119.0(3) ?
C4 C10 C5 . 121.8(3) ?
N1 C11 C1 . 127.0(3) ?
N1 C11 H11 . 116.5 ?
C1 C11 H11 . 116.5 ?
N1 C12 C13 . 110.6(3) ?
N1 C12 H12A . 109.5 ?
C13 C12 H12A . 109.5 ?
N1 C12 H12B . 109.5 ?
C13 C12 H12B . 109.5 ?
H12A C12 H12B . 108.1 ?
N2 C13 C14 . 121.6(3) ?
N2 C13 C12 . 115.7(3) ?
C14 C13 C12 . 122.6(3) ?
C13 C14 C15 . 119.6(3) ?
C13 C14 H14 . 120.2 ?
C15 C14 H14 . 120.2 ?
C16 C15 C14 . 118.6(3) ?
C16 C15 H15 . 120.7 ?
C14 C15 H15 . 120.7 ?
C15 C16 C17 . 120.0(3) ?
C15 C16 H16 . 120.0 ?
C17 C16 H16 . 120.0 ?
N2 C17 C16 . 122.0(3) ?
N2 C17 H17 . 119.0 ?
C16 C17 H17 . 119.0 ?
N5 N4 N3 . 177.1(3) yes
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 O1 . 1.902(2) y
Zn1 N1 . 1.938(2) y
Zn1 N2 . 2.003(2) y
Zn1 N3 . 1.985(2) y
Zn1 N3 3_656 2.554(2) y
O1 C2 . 1.296(4) ?
N1 C11 . 1.297(4) ?
N1 C12 . 1.452(4) ?
N2 C13 . 1.347(4) ?
N2 C17 . 1.352(4) ?
N3 N4 . 1.197(4) ?
C1 C11 . 1.412(4) ?
C1 C2 . 1.420(4) ?
C1 C9 . 1.459(4) ?
C2 C3 . 1.421(4) ?
C3 C4 . 1.345(4) ?
C3 H3 . 0.9300 ?
C4 C10 . 1.412(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.345(6) ?
C5 C10 . 1.425(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.384(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.373(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.401(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.409(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.500(4) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.371(4) ?
C14 C15 . 1.389(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.355(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.370(4) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
N4 N5 . 1.144(4) ?
