#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207008.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_7207008
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                 102.331(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7376(14)
_cell_length_b                   15.690(3)
_cell_length_c                   11.0903(17)
_cell_measurement_reflns_used    965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.28
_cell_volume                     1485.3(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10450
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0242
_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)+(0.0330P)²+0.5316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                3174
_reflns_number_total             3413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05808h.txt
_cod_data_source_block           b556
_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               7207008
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 0.475740(19) 0.180923(11) 0.722442(16) 0.01435(7) Uani 1 1 d .
Cl1 Cl 0.47298(4) 0.15511(3) 0.91835(3) 0.01992(9) Uani 1 1 d .
Cl2 Cl 0.29655(4) 0.11871(3) 0.57619(3) 0.01924(9) Uani 1 1 d .
N1 N 0.69692(15) 0.16126(8) 0.69614(12) 0.0155(3) Uani 1 1 d .
N2 N 0.80580(15) 0.13186(8) 0.78860(12) 0.0164(3) Uani 1 1 d .
N3 N 0.93543(15) 0.12515(8) 0.74380(12) 0.0159(3) Uani 1 1 d .
N4 N 1.05042(16) -0.18946(8) 0.79729(12) 0.0164(3) Uani 1 1 d .
C1 C 0.75666(19) 0.17254(10) 0.59296(15) 0.0163(3) Uani 1 1 d .
C2 C 0.91137(19) 0.14939(10) 0.62447(15) 0.0179(3) Uani 1 1 d .
H2 H 0.9857 0.1502 0.5733 0.021 Uiso 1 1 calc R
C3 C 0.65758(19) 0.19862(10) 0.47175(15) 0.0177(3) Uani 1 1 d .
H3A H 0.7189 0.2364 0.4284 0.021 Uiso 1 1 calc R
H3B H 0.5659 0.2311 0.4859 0.021 Uiso 1 1 calc R
C4 C 0.6010(2) 0.12090(10) 0.39064(15) 0.0197(3) Uani 1 1 d .
H4A H 0.6925 0.0925 0.3686 0.024 Uiso 1 1 calc R
H4B H 0.5515 0.0798 0.4383 0.024 Uiso 1 1 calc R
C5 C 0.4840(2) 0.14461(11) 0.27281(16) 0.0225(3) Uani 1 1 d .
H5A H 0.5367 0.1808 0.2209 0.027 Uiso 1 1 calc R
H5B H 0.3978 0.1783 0.2944 0.027 Uiso 1 1 calc R
C6 C 0.4156(2) 0.06640(12) 0.19906(17) 0.0303(4) Uani 1 1 d .
H6A H 0.4989 0.0361 0.1700 0.046 Uiso 1 1 calc R
H6B H 0.3347 0.0843 0.1280 0.046 Uiso 1 1 calc R
H6C H 0.3691 0.0285 0.2517 0.046 Uiso 1 1 calc R
C7 C 1.07329(18) 0.08419(10) 0.81974(15) 0.0176(3) Uani 1 1 d .
H7A H 1.0824 0.1010 0.9070 0.021 Uiso 1 1 calc R
H7B H 1.1684 0.1042 0.7933 0.021 Uiso 1 1 calc R
C8 C 1.06359(18) -0.01196(10) 0.80949(14) 0.0158(3) Uani 1 1 d .
C9 C 0.96390(18) -0.05299(11) 0.71334(15) 0.0200(3) Uani 1 1 d .
H9 H 0.8984 -0.0209 0.6500 0.024 Uiso 1 1 calc R
C10 C 0.96038(19) -0.14087(11) 0.71014(15) 0.0202(3) Uani 1 1 d .
H10 H 0.8914 -0.1682 0.6436 0.024 Uiso 1 1 calc R
C11 C 1.14900(19) -0.14981(11) 0.88953(15) 0.0200(3) Uani 1 1 d .
H11 H 1.2145 -0.1834 0.9510 0.024 Uiso 1 1 calc R
C12 C 1.15913(18) -0.06184(11) 0.89879(15) 0.0202(3) Uani 1 1 d .
H12 H 1.2305 -0.0359 0.9653 0.024 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
N1 Zn1 N4 102.83(5) . 2_656
N1 Zn1 Cl1 108.78(4) . .
N4 Zn1 Cl1 105.15(4) 2_656 .
N1 Zn1 Cl2 111.73(4) . .
N4 Zn1 Cl2 108.17(4) 2_656 .
Cl1 Zn1 Cl2 118.777(18) . .
N2 N1 C1 110.72(13) . .
N2 N1 Zn1 119.23(10) . .
C1 N1 Zn1 130.04(11) . .
N1 N2 N3 105.42(12) . .
N2 N3 C2 112.08(13) . .
N2 N3 C7 118.71(13) . .
C2 N3 C7 128.69(13) . .
C11 N4 C10 117.83(14) . .
C11 N4 Zn1 125.42(11) . 2_646
C10 N4 Zn1 116.75(11) . 2_646
N1 C1 C2 106.52(14) . .
N1 C1 C3 122.54(14) . .
C2 C1 C3 130.77(15) . .
N3 C2 C1 105.26(14) . .
C1 C3 C4 111.27(13) . .
C5 C4 C3 112.48(14) . .
C4 C5 C6 112.23(15) . .
N3 C7 C8 111.62(13) . .
C9 C8 C12 118.04(15) . .
C9 C8 C7 122.52(14) . .
C12 C8 C7 119.44(14) . .
C10 C9 C8 119.47(15) . .
N4 C10 C9 122.79(15) . .
N4 C11 C12 122.62(15) . .
C11 C12 C8 119.23(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.0386(13) .
Zn1 N4 2.0530(14) 2_656
Zn1 Cl1 2.2153(5) .
Zn1 Cl2 2.2249(5) .
N1 N2 1.3238(19) .
N1 C1 1.367(2) .
N2 N3 1.3346(18) .
N3 C2 1.350(2) .
N3 C7 1.463(2) .
N4 C11 1.341(2) .
N4 C10 1.345(2) .
N4 Zn1 2.0530(14) 2_646
C1 C2 1.371(2) .
C1 C3 1.492(2) .
C3 C4 1.533(2) .
C4 C5 1.524(2) .
C5 C6 1.524(2) .
C7 C8 1.514(2) .
C8 C9 1.383(2) .
C8 C12 1.392(2) .
C9 C10 1.379(2) .
C11 C12 1.385(2) .
