#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207007.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_7207007
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                 104.002(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7644(6)
_cell_length_b                   15.8088(11)
_cell_length_c                   11.4395(8)
_cell_measurement_reflns_used    3286
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.24
_cell_volume                     1537.90(19)
_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      295(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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0350
_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       -11
_diffrn_reflns_number            10670
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  0.7600
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.523
_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         0.423
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0373
_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)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2981
_reflns_number_total             3532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05808h.txt
_cod_data_source_block           b555
_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_cell_volume        1537.90(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7207007
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 1.03093(3) 0.319396(17) 0.78056(2) 0.03642(11) Uani 1 1 d .
Cl1 Cl 1.03191(8) 0.34383(5) 0.59038(5) 0.05319(18) Uani 1 1 d .
Cl2 Cl 1.21399(7) 0.38051(4) 0.92394(5) 0.05104(18) Uani 1 1 d .
N1 N 0.8104(2) 0.34131(12) 0.80508(17) 0.0377(4) Uani 1 1 d .
N2 N 0.7011(2) 0.37148(12) 0.71387(17) 0.0404(4) Uani 1 1 d .
N3 N 0.5720(2) 0.37873(12) 0.75572(18) 0.0406(4) Uani 1 1 d .
N4 N 0.4478(2) 0.69025(12) 0.69947(18) 0.0397(5) Uani 1 1 d .
C1 C 0.7514(3) 0.33022(14) 0.9037(2) 0.0403(5) Uani 1 1 d .
C2 C 0.5976(3) 0.35411(15) 0.8710(2) 0.0441(6) Uani 1 1 d .
H2 H 0.5254 0.3535 0.9187 0.053 Uiso 1 1 calc R
C3 C 0.8492(3) 0.30236(17) 1.0226(2) 0.0485(6) Uani 1 1 d .
H3A H 0.9407 0.2722 1.0108 0.058 Uiso 1 1 calc R
H3B H 0.7889 0.2638 1.0598 0.058 Uiso 1 1 calc R
C4 C 0.9030(4) 0.37796(18) 1.1066(2) 0.0585(7) Uani 1 1 d .
H4A H 0.9571 0.4181 1.0668 0.070 Uiso 1 1 calc R
H4B H 0.8112 0.4060 1.1218 0.070 Uiso 1 1 calc R
C5 C 1.0110(5) 0.3525(2) 1.2255(3) 0.0710(9) Uani 1 1 d .
H5A H 1.0976 0.3197 1.2103 0.085 Uiso 1 1 calc R
H5B H 0.9536 0.3169 1.2691 0.085 Uiso 1 1 calc R
C6 C 1.0758(6) 0.4283(3) 1.3025(3) 0.0982(13) Uani 1 1 d .
H6A H 1.1296 0.4647 1.2586 0.147 Uiso 1 1 calc R
H6B H 1.1479 0.4094 1.3750 0.147 Uiso 1 1 calc R
H6C H 0.9909 0.4587 1.3228 0.147 Uiso 1 1 calc R
C7 C 0.4325(3) 0.41911(15) 0.6785(2) 0.0455(6) Uani 1 1 d .
H7A H 0.3392 0.3992 0.7016 0.055 Uiso 1 1 calc R
H7B H 0.4238 0.4027 0.5955 0.055 Uiso 1 1 calc R
C8 C 0.4400(2) 0.51418(15) 0.6881(2) 0.0385(5) Uani 1 1 d .
C9 C 0.5364(3) 0.55606(17) 0.7834(2) 0.0513(7) Uani 1 1 d .
H9 H 0.6012 0.5256 0.8455 0.062 Uiso 1 1 calc R
C10 C 0.5366(3) 0.64259(18) 0.7865(2) 0.0524(7) Uani 1 1 d .
H10 H 0.6016 0.6696 0.8522 0.063 Uiso 1 1 calc R
C11 C 0.3533(3) 0.64958(17) 0.6080(2) 0.0495(6) Uani 1 1 d .
H11 H 0.2890 0.6814 0.5471 0.059 Uiso 1 1 calc R
C12 C 0.3463(3) 0.56282(16) 0.5993(2) 0.0487(6) Uani 1 1 d .
H12 H 0.2786 0.5371 0.5337 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
N1 Zn1 N4 102.46(8) . 2_646
N1 Zn1 Cl1 109.48(6) . .
N4 Zn1 Cl1 105.11(6) 2_646 .
N1 Zn1 Cl2 111.26(6) . .
N4 Zn1 Cl2 108.66(6) 2_646 .
Cl1 Zn1 Cl2 118.48(3) . .
N2 N1 C1 110.63(19) . .
N2 N1 Zn1 118.69(14) . .
C1 N1 Zn1 130.68(16) . .
N1 N2 N3 105.23(18) . .
N2 N3 C2 111.89(19) . .
N2 N3 C7 118.4(2) . .
C2 N3 C7 129.4(2) . .
C11 N4 C10 116.9(2) . .
C11 N4 Zn1 126.06(17) . 2_656
C10 N4 Zn1 117.09(17) . 2_656
N1 C1 C2 106.6(2) . .
N1 C1 C3 123.0(2) . .
C2 C1 C3 130.2(2) . .
N3 C2 C1 105.6(2) . .
C1 C3 C4 111.3(2) . .
C5 C4 C3 112.8(2) . .
C4 C5 C6 112.2(3) . .
N3 C7 C8 111.98(19) . .
C12 C8 C9 117.3(2) . .
C12 C8 C7 119.7(2) . .
C9 C8 C7 123.0(2) . .
C10 C9 C8 119.9(2) . .
N4 C10 C9 123.1(2) . .
N4 C11 C12 123.1(2) . .
C11 C12 C8 119.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.0490(19) .
Zn1 N4 2.0578(19) 2_646
Zn1 Cl1 2.2116(7) .
Zn1 Cl2 2.2191(6) .
N1 N2 1.323(3) .
N1 C1 1.361(3) .
N2 N3 1.336(3) .
N3 C2 1.341(3) .
N3 C7 1.469(3) .
N4 C11 1.332(3) .
N4 C10 1.338(3) .
N4 Zn1 2.0578(19) 2_656
C1 C2 1.362(3) .
C1 C3 1.488(4) .
C3 C4 1.535(4) .
C4 C5 1.511(4) .
C5 C6 1.513(5) .
C7 C8 1.507(3) .
C8 C12 1.376(3) .
C8 C9 1.376(3) .
C9 C10 1.368(4) .
C11 C12 1.375(4) .
