#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7207002
loop_
_publ_author_name
'Bai, Shi-Qiang'
'Yong, Anna Marie'
'Hu, Jian Jin'
'Young, David J.'
'Zhang, Xinhai'
'Zong, Yun'
'Xu, Jianwei'
'Zuo, Jing-Lin'
'Hor, T. S. Andy'
_publ_section_title
;
 Zinc, cobalt and copper coordination polymers with different structural
 motifs from picolyl-triazole hybrid ligands
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              961
_journal_paper_doi               10.1039/c1ce05808h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C14 H20 Cl2 N4 Zn'
_chemical_formula_weight         380.61
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.7300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9395(6)
_cell_length_b                   8.8292(5)
_cell_length_c                   15.6367(9)
_cell_measurement_reflns_used    3686
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.62
_cell_volume                     1637.00(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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    0.0357
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11283
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.7842
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs,(Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.2998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                3255
_reflns_number_total             3750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05808h.txt
_cod_data_source_block           9493
_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.

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7207002
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.283335(19) 0.55820(3) 0.129753(15) 0.01572(9) Uani 1 1 d .
Cl1 Cl 0.15032(5) 0.66524(7) 0.19696(4) 0.02363(14) Uani 1 1 d .
Cl2 Cl 0.45157(4) 0.66734(7) 0.14064(4) 0.02401(14) Uani 1 1 d .
N1 N 0.28388(14) 0.3302(2) 0.15815(11) 0.0167(4) Uani 1 1 d .
N2 N 0.19076(15) 0.2798(2) 0.18688(11) 0.0173(4) Uani 1 1 d .
N3 N 0.20167(15) 0.1296(2) 0.19182(11) 0.0170(4) Uani 1 1 d .
N4 N 0.22893(15) -0.0470(2) 0.50022(11) 0.0157(4) Uani 1 1 d .
C1 C 0.11927(18) 0.0426(3) 0.23338(14) 0.0185(5) Uani 1 1 d .
H1A H 0.1037 -0.0539 0.2020 0.022 Uiso 1 1 calc R
H1B H 0.0478 0.1003 0.2303 0.022 Uiso 1 1 calc R
C2 C 0.12473(18) -0.0845(2) 0.46438(14) 0.0176(4) Uani 1 1 d .
H2 H 0.0744 -0.1297 0.4996 0.021 Uiso 1 1 calc R
C3 C 0.08776(18) -0.0598(2) 0.37824(15) 0.0184(4) Uani 1 1 d .
H3 H 0.0140 -0.0893 0.3548 0.022 Uiso 1 1 calc R
C4 C 0.16052(18) 0.0092(2) 0.32634(14) 0.0164(4) Uani 1 1 d .
C5 C 0.26855(19) 0.0443(3) 0.36309(14) 0.0183(4) Uani 1 1 d .
H5 H 0.3209 0.0895 0.3295 0.022 Uiso 1 1 calc R
C6 C 0.29934(18) 0.0131(3) 0.44892(14) 0.0192(5) Uani 1 1 d .
H6 H 0.3743 0.0354 0.4729 0.023 Uiso 1 1 calc R
C7 C 0.30102(18) 0.0829(3) 0.16683(14) 0.0187(5) Uani 1 1 d .
H7 H 0.3280 -0.0181 0.1646 0.022 Uiso 1 1 calc R
C8 C 0.35392(18) 0.2121(3) 0.14558(13) 0.0177(4) Uani 1 1 d .
C9 C 0.46860(18) 0.2331(3) 0.11710(15) 0.0215(5) Uani 1 1 d .
H9A H 0.5113 0.3075 0.1555 0.026 Uiso 1 1 calc R
H9B H 0.4600 0.2753 0.0580 0.026 Uiso 1 1 calc R
C10 C 0.53575(18) 0.0864(3) 0.11803(15) 0.0194(5) Uani 1 1 d .
H10A H 0.4937 0.0115 0.0796 0.023 Uiso 1 1 calc R
H10B H 0.5454 0.0441 0.1771 0.023 Uiso 1 1 calc R
C11 C 0.65124(18) 0.1135(3) 0.08834(14) 0.0191(4) Uani 1 1 d .
H11A H 0.6935 0.1866 0.1279 0.023 Uiso 1 1 calc R
H11B H 0.6410 0.1596 0.0302 0.023 Uiso 1 1 calc R
C12 C 0.72079(18) -0.0313(3) 0.08539(15) 0.0192(5) Uani 1 1 d .
H12A H 0.7323 -0.0767 0.1437 0.023 Uiso 1 1 calc R
H12B H 0.6783 -0.1051 0.0464 0.023 Uiso 1 1 calc R
C13 C 0.83504(19) -0.0022(3) 0.05437(16) 0.0225(5) Uani 1 1 d .
H13A H 0.8790 0.0673 0.0951 0.027 Uiso 1 1 calc R
H13B H 0.8235 0.0484 -0.0025 0.027 Uiso 1 1 calc R
C14 C 0.9026(2) -0.1473(3) 0.04664(19) 0.0309(6) Uani 1 1 d .
H14A H 0.9181 -0.1949 0.1034 0.046 Uiso 1 1 calc R
H14B H 0.9740 -0.1230 0.0246 0.046 Uiso 1 1 calc R
H14C H 0.8591 -0.2173 0.0069 0.046 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Zn1 N1 99.09(7) 4_565 .
N4 Zn1 Cl1 109.06(5) 4_565 .
N1 Zn1 Cl1 107.38(5) . .
N4 Zn1 Cl2 105.99(5) 4_565 .
N1 Zn1 Cl2 115.35(5) . .
Cl1 Zn1 Cl2 118.13(2) . .
N2 N1 C8 110.21(18) . .
N2 N1 Zn1 114.80(13) . .
C8 N1 Zn1 134.53(15) . .
N1 N2 N3 105.86(17) . .
N2 N3 C7 111.62(18) . .
N2 N3 C1 118.85(18) . .
C7 N3 C1 128.79(19) . .
C6 N4 C2 117.61(19) . .
C6 N4 Zn1 117.49(14) . 4_566
C2 N4 Zn1 124.68(15) . 4_566
N3 C1 C4 111.79(18) . .
N4 C2 C3 122.7(2) . .
C2 C3 C4 119.0(2) . .
C5 C4 C3 118.0(2) . .
C5 C4 C1 122.6(2) . .
C3 C4 C1 119.37(19) . .
C6 C5 C4 119.3(2) . .
N4 C6 C5 123.3(2) . .
N3 C7 C8 105.16(19) . .
C7 C8 N1 107.14(18) . .
C7 C8 C9 129.8(2) . .
N1 C8 C9 123.0(2) . .
C8 C9 C10 112.95(19) . .
C9 C10 C11 110.94(19) . .
C10 C11 C12 113.05(19) . .
C13 C12 C11 112.23(19) . .
C12 C13 C14 112.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.0558(18) 4_565
Zn1 N1 2.0614(19) .
Zn1 Cl1 2.2161(6) .
Zn1 Cl2 2.2163(6) .
N1 N2 1.324(2) .
N1 C8 1.365(3) .
N2 N3 1.334(3) .
N3 C7 1.356(3) .
N3 C1 1.459(3) .
N4 C6 1.338(3) .
N4 C2 1.345(3) .
N4 Zn1 2.0557(18) 4_566
C1 C4 1.508(3) .
C2 C3 1.385(3) .
C3 C4 1.396(3) .
C4 C5 1.384(3) .
C5 C6 1.377(3) .
C7 C8 1.364(3) .
C8 C9 1.500(3) .
C9 C10 1.523(3) .
C10 C11 1.525(3) .
C11 C12 1.529(3) .
C12 C13 1.522(3) .
C13 C14 1.527(3) .
