#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/62/2226279.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_2226279
loop_
_publ_author_name
'Wang, Xue'
'Gao, Jin-Sheng'
'Ding, Zhi-Yong'
'Hou, Guang-Feng'
_publ_section_title
;
 catena-Poly[[bis(nitrato-κ²O,O')zinc(II)]-μ-4,4'-bis(pyrazol-1-ylmethyl)biphenyl-κ²N²:N^2'^]
;
_journal_coeditor_code           SI2259
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m700
_journal_paper_doi               10.1107/S1600536810018738
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (N O3)2 (C20 H18 N4)]'
_chemical_formula_moiety         'C20 H18 N6 O6 Zn'
_chemical_formula_sum            'C20 H18 N6 O6 Zn'
_chemical_formula_weight         503.77
_chemical_name_systematic
;
catena-Poly[[bis(nitrato-κ²O,O')zinc(II)]-μ-
4,4'-bis(pyrazol-1-ylmethyl)biphenyl-κ²N²:N^2'^]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.088(3)
_cell_length_b                   13.780(3)
_cell_length_c                   10.744(2)
_cell_measurement_reflns_used    8577
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.52
_cell_volume                     2075.2(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9881
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.7282
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²+1.1611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                2107
_reflns_number_total             2361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2259.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226279
_cod_database_fobs_code          2226279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
C C1 0.88226(13) 0.85458(13) 0.30265(17) 0.0400(4) Uani d . 1 . .
H H1 0.9299 0.8328 0.3623 0.048 Uiso calc R 1 . .
C C2 0.79425(13) 0.81078(13) 0.27656(17) 0.0422(4) Uani d . 1 . .
H H2 0.7719 0.7555 0.3138 0.051 Uiso calc R 1 . .
C C3 0.74719(12) 0.86596(12) 0.18459(17) 0.0378(4) Uani d . 1 . .
H H3 0.6857 0.8550 0.1472 0.045 Uiso calc R 1 . .
C C4 0.79018(13) 1.01784(13) 0.06773(19) 0.0448(5) Uani d . 1 . .
H H4A 0.8446 1.0209 0.0192 0.054 Uiso calc R 1 . .
H H4B 0.7877 1.0785 0.1132 0.054 Uiso calc R 1 . .
C C5 0.70008(12) 1.00840(13) -0.02129(16) 0.0344(4) Uani d . 1 . .
C C6 0.68292(12) 0.92829(13) -0.09799(17) 0.0394(4) Uani d . 1 . .
H H6 0.7250 0.8761 -0.0910 0.047 Uiso calc R 1 . .
C C7 0.60321(12) 0.92531(13) -0.18549(16) 0.0371(4) Uani d . 1 . .
H H7 0.5913 0.8701 -0.2345 0.045 Uiso calc R 1 . .
C C8 0.54112(11) 1.00366(12) -0.20065(15) 0.0304(3) Uani d . 1 . .
C C9 0.55789(12) 1.08310(12) -0.12237(16) 0.0379(4) Uani d . 1 . .
H H9 0.5164 1.1357 -0.1299 0.045 Uiso calc R 1 . .
C C10 0.63608(12) 1.08471(13) -0.03278(16) 0.0392(4) Uani d . 1 . .
H H10 0.6456 1.1379 0.0203 0.047 Uiso calc R 1 . .
N N1 0.88943(9) 0.93271(10) 0.23026(13) 0.0336(3) Uani d . 1 . .
N N2 0.80483(9) 0.93853(10) 0.15759(12) 0.0307(3) Uani d . 1 . .
N N3 1.06552(11) 1.16224(10) 0.10426(14) 0.0389(3) Uani d . 1 . .
O O1 1.00867(10) 1.09113(9) 0.08271(13) 0.0476(3) Uani d . 1 . .
O O2 1.10427(11) 1.17141(11) 0.21293(14) 0.0588(4) Uani d . 1 . .
O O3 1.08004(13) 1.21789(11) 0.02032(15) 0.0678(5) Uani d . 1 . .
Zn Zn1 1.0000 1.027091(19) 0.2500 0.03491(11) Uani d S 1 . .
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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 110.62(15) ?
N1 C1 H1 . . 124.7 ?
C2 C1 H1 . . 124.7 ?
C3 C2 C1 . . 105.32(16) ?
C3 C2 H2 . . 127.3 ?
C1 C2 H2 . . 127.3 ?
N2 C3 C2 . . 108.18(15) ?
N2 C3 H3 . . 125.9 ?
C2 C3 H3 . . 125.9 ?
N2 C4 C5 . . 114.01(14) ?
N2 C4 H4A . . 108.8 ?
C5 C4 H4A . . 108.8 ?
N2 C4 H4B . . 108.8 ?
C5 C4 H4B . . 108.8 ?
H4A C4 H4B . . 107.6 ?
C10 C5 C6 . . 118.68(14) ?
C10 C5 C4 . . 119.23(16) ?
C6 C5 C4 . . 121.94(16) ?
C5 C6 C7 . . 120.45(15) ?
C5 C6 H6 . . 119.8 ?
C7 C6 H6 . . 119.8 ?
C8 C7 C6 . . 120.83(15) ?
C8 C7 H7 . . 119.6 ?
C6 C7 H7 . . 119.6 ?
C9 C8 C7 . . 118.41(14) ?
C9 C8 C8 . 2_654 120.32(11) ?
C7 C8 C8 . 2_654 121.27(11) ?
C8 C9 C10 . . 120.55(15) ?
C8 C9 H9 . . 119.7 ?
C10 C9 H9 . . 119.7 ?
C5 C10 C9 . . 120.98(16) ?
C5 C10 H10 . . 119.5 ?
C9 C10 H10 . . 119.5 ?
C1 N1 N2 . . 105.55(13) ?
C1 N1 Zn1 . . 123.95(11) ?
N2 N1 Zn1 . . 130.02(11) ?
C3 N2 N1 . . 110.32(13) ?
C3 N2 C4 . . 130.89(13) ?
N1 N2 C4 . . 118.79(13) ?
O3 N3 O2 . . 122.73(16) ?
O3 N3 O1 . . 120.02(16) ?
O2 N3 O1 . . 117.25(15) ?
N3 O1 Zn1 . . 105.56(10) ?
N3 O2 Zn1 . . 81.99(10) ?
O1 Zn1 O1 2_755 . 128.11(8) ?
O1 Zn1 N1 2_755 . 105.05(6) ?
O1 Zn1 N1 . . 107.61(6) ?
O1 Zn1 N1 2_755 2_755 107.61(6) ?
O1 Zn1 N1 . 2_755 105.05(6) ?
N1 Zn1 N1 . 2_755 100.03(8) ?
O1 Zn1 O2 2_755 . 83.36(6) ?
O1 Zn1 O2 . . 55.06(5) ?
N1 Zn1 O2 . . 160.46(5) ?
N1 Zn1 O2 2_755 . 93.94(6) ?
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
C1 N1 . 1.338(2) ?
C1 C2 . 1.382(2) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.365(2) ?
C2 H2 . 0.9300 ?
C3 N2 . 1.338(2) ?
C3 H3 . 0.9300 ?
C4 N2 . 1.459(2) ?
C4 C5 . 1.516(2) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C10 . 1.383(2) ?
C5 C6 . 1.384(3) ?
C6 C7 . 1.391(2) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.389(2) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.386(2) ?
C8 C8 2_654 1.490(3) ?
C9 C10 . 1.388(2) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
N1 N2 . 1.3602(17) ?
N1 Zn1 . 2.0240(14) yes
N3 O3 . 1.217(2) ?
N3 O2 . 1.245(2) ?
N3 O1 . 1.2721(19) ?
O1 Zn1 . 2.0169(14) yes
O2 Zn1 . 2.5277(16) yes
Zn1 O1 2_755 2.0169(14) ?
Zn1 N1 2_755 2.0240(14) ?
