#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207000.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_7207000
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            'C12 H16 Cl2 N4 Zn'
_chemical_formula_weight         352.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.6200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4667(6)
_cell_length_b                   9.3666(5)
_cell_length_c                   14.1959(7)
_cell_measurement_reflns_used    6285
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.67
_cell_volume                     1530.15(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10502
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.7724
_exptl_absorpt_correction_T_min  0.4197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+0.3104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                3267
_reflns_number_total             3497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05808h.txt
_cod_data_source_block           9483
_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)/n
_cod_database_code               7207000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.216570(13) 0.619412(18) 0.460610(12) 0.01626(7) Uani 1 1 d .
Cl1 Cl 0.14773(3) 0.75911(4) 0.55311(3) 0.02095(9) Uani 1 1 d .
Cl2 Cl 0.38103(3) 0.69043(4) 0.44911(3) 0.02284(9) Uani 1 1 d .
N1 N 0.24215(11) 0.42669(14) 0.53380(9) 0.0171(2) Uani 1 1 d .
N2 N 0.40962(10) -0.02339(13) 0.73572(9) 0.0172(2) Uani 1 1 d .
N3 N 0.49203(10) -0.01890(14) 0.82939(9) 0.0181(2) Uani 1 1 d .
N4 N 0.58319(10) -0.08443(14) 0.82347(9) 0.0175(2) Uani 1 1 d .
C1 C 0.15380(13) 0.35677(17) 0.54527(11) 0.0192(3) Uani 1 1 d .
H1 H 0.0774 0.3940 0.5130 0.023 Uiso 1 1 calc R
C2 C 0.16948(13) 0.23286(17) 0.60209(11) 0.0192(3) Uani 1 1 d .
H2 H 0.1049 0.1863 0.6084 0.023 Uiso 1 1 calc R
C3 C 0.28067(12) 0.17738(15) 0.64972(10) 0.0176(3) Uani 1 1 d .
C4 C 0.37150(13) 0.24793(16) 0.63591(12) 0.0219(3) Uani 1 1 d .
H4 H 0.4484 0.2116 0.6659 0.026 Uiso 1 1 calc R
C5 C 0.34932(13) 0.37143(16) 0.57819(12) 0.0215(3) Uani 1 1 d .
H5 H 0.4123 0.4190 0.5696 0.026 Uiso 1 1 calc R
C6 C 0.29809(12) 0.04581(16) 0.71542(11) 0.0188(3) Uani 1 1 d .
H6A H 0.2932 0.0728 0.7811 0.023 Uiso 1 1 calc R
H6B H 0.2348 -0.0229 0.6809 0.023 Uiso 1 1 calc R
C7 C 0.44660(13) -0.09084(16) 0.66964(11) 0.0205(3) Uani 1 1 d .
H7 H 0.4037 -0.1078 0.5991 0.025 Uiso 1 1 calc R
C8 C 0.55919(13) -0.12953(15) 0.72592(11) 0.0187(3) Uani 1 1 d .
C9 C 0.64898(13) -0.19536(17) 0.69446(12) 0.0225(3) Uani 1 1 d .
H9A H 0.6106 -0.2429 0.6275 0.027 Uiso 1 1 calc R
H9B H 0.6921 -0.2689 0.7449 0.027 Uiso 1 1 calc R
C10 C 0.73434(14) -0.08288(18) 0.68662(12) 0.0233(3) Uani 1 1 d .
H10A H 0.6914 -0.0122 0.6337 0.028 Uiso 1 1 calc R
H10B H 0.7691 -0.0318 0.7525 0.028 Uiso 1 1 calc R
C11 C 0.83077(15) -0.1477(2) 0.65999(13) 0.0287(4) Uani 1 1 d .
H11A H 0.7963 -0.1910 0.5912 0.034 Uiso 1 1 calc R
H11B H 0.8686 -0.2249 0.7092 0.034 Uiso 1 1 calc R
C12 C 0.92255(17) -0.0401(2) 0.66136(16) 0.0387(4) Uani 1 1 d .
H12A H 0.8866 0.0342 0.6103 0.058 Uiso 1 1 calc R
H12B H 0.9832 -0.0887 0.6455 0.058 Uiso 1 1 calc R
H12C H 0.9571 0.0035 0.7292 0.058 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 104.67(5) 4_565 .
N4 Zn1 Cl2 114.47(4) 4_565 .
N1 Zn1 Cl2 109.49(4) . .
N4 Zn1 Cl1 107.26(4) 4_565 .
N1 Zn1 Cl1 103.72(4) . .
Cl2 Zn1 Cl1 116.099(15) . .
C5 N1 C1 117.99(13) . .
C5 N1 Zn1 120.74(11) . .
C1 N1 Zn1 121.10(10) . .
N3 N2 C7 111.70(12) . .
N3 N2 C6 119.59(12) . .
C7 N2 C6 128.65(12) . .
N4 N3 N2 105.89(11) . .
N3 N4 C8 110.44(12) . .
N3 N4 Zn1 114.73(9) . 4_666
C8 N4 Zn1 134.19(10) . 4_666
N1 C1 C2 122.73(14) . .
C1 C2 C3 119.25(14) . .
C2 C3 C4 117.95(14) . .
C2 C3 C6 119.06(13) . .
C4 C3 C6 122.98(13) . .
C5 C4 C3 119.59(14) . .
N1 C5 C4 122.46(14) . .
N2 C6 C3 112.61(12) . .
N2 C7 C8 105.40(13) . .
N4 C8 C7 106.56(13) . .
N4 C8 C9 122.35(13) . .
C7 C8 C9 130.88(14) . .
C8 C9 C10 111.13(13) . .
C11 C10 C9 112.44(14) . .
C10 C11 C12 113.33(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.0426(12) 4_565
Zn1 N1 2.0458(13) .
Zn1 Cl2 2.2204(4) .
Zn1 Cl1 2.2450(4) .
N1 C5 1.342(2) .
N1 C1 1.344(2) .
N2 N3 1.3320(16) .
N2 C7 1.3508(19) .
N2 C6 1.4588(18) .
N3 N4 1.3224(17) .
N4 C8 1.3664(19) .
N4 Zn1 2.0426(12) 4_666
C1 C2 1.384(2) .
C2 C3 1.388(2) .
C3 C4 1.389(2) .
C3 C6 1.510(2) .
C4 C5 1.383(2) .
C7 C8 1.370(2) .
C8 C9 1.489(2) .
C9 C10 1.532(2) .
C10 C11 1.519(2) .
C11 C12 1.519(3) .
