#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205269.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_7205269
loop_
_publ_author_name
'Burrows, Andrew D.'
'Kelly, David J.'
'Haja Mohideen, M. Infas'
'Mahon, Mary F.'
'Pop, Viorica M.'
'Richardson, Christopher'
_publ_section_title
;
 Competition between coordination and hydrogen bonding in networks
 constructed using dipyridyl-1H-pyrazole ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1676
_journal_paper_doi               10.1039/c0ce00310g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C13 H10 Cl2 N4 Zn'
_chemical_formula_weight         358.52
_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                 101.063(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2750(1)
_cell_length_b                   21.5070(3)
_cell_length_c                   12.2530(2)
_cell_measurement_reflns_used    20158
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1364.26(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25196
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0263
_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)+(0.0304P)²+0.9853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                2784
_reflns_number_total             3119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00310G.TXT
_cod_data_source_block           k07adb10
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7205269
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.07950(4) 1.351852(9) 0.639786(16) 0.01775(8) Uani 1 1 d . . .
Cl1 Cl 1.12971(10) 1.38546(2) 0.47361(4) 0.02815(12) Uani 1 1 d . . .
N1 N 0.8483(3) 1.27453(7) 0.61721(13) 0.0189(3) Uani 1 1 d . . .
C1 C 0.6476(4) 1.27039(9) 0.53181(16) 0.0223(4) Uani 1 1 d . . .
H1 H 0.6332 1.3003 0.4738 0.027 Uiso 1 1 calc R . .
Cl2 Cl 1.40701(8) 1.32308(2) 0.77687(4) 0.02207(11) Uani 1 1 d . . .
N2 N 0.0784(3) 1.12378(7) 0.52586(13) 0.0200(3) Uani 1 1 d . . .
H2 H 0.0521 1.1459 0.4643 0.024 Uiso 1 1 calc R . .
C2 C 0.4608(4) 1.22470(9) 0.52415(16) 0.0224(4) Uani 1 1 d . . .
H2A H 0.3221 1.2234 0.4620 0.027 Uiso 1 1 calc R . .
N3 N -0.0800(3) 1.07801(7) 0.54539(13) 0.0204(3) Uani 1 1 d . . .
C3 C 0.4784(3) 1.18047(8) 0.60897(15) 0.0182(4) Uani 1 1 d . . .
N4 N -0.3843(3) 0.91941(7) 0.79354(12) 0.0190(3) Uani 1 1 d . . .
C4 C 0.6900(4) 1.18431(8) 0.69660(15) 0.0196(4) Uani 1 1 d . . .
H4 H 0.7110 1.1547 0.7552 0.024 Uiso 1 1 calc R . .
C5 C 0.8685(4) 1.23121(8) 0.69783(15) 0.0199(4) Uani 1 1 d . . .
H5 H 1.0118 1.2331 0.7580 0.024 Uiso 1 1 calc R . .
C6 C 0.2830(3) 1.13274(9) 0.61018(15) 0.0189(4) Uani 1 1 d . . .
C7 C 0.2541(4) 1.08974(8) 0.69134(15) 0.0199(4) Uani 1 1 d . . .
H7 H 0.3642 1.0838 0.7616 0.024 Uiso 1 1 calc R . .
C8 C 0.0272(3) 1.05692(8) 0.64736(14) 0.0183(4) Uani 1 1 d . . .
C9 C -0.4322(3) 0.92945(8) 0.68312(15) 0.0199(4) Uani 1 1 d . . .
H9 H -0.5633 0.9057 0.6376 0.024 Uiso 1 1 calc R . .
C10 C -0.2994(3) 0.97273(8) 0.63336(15) 0.0195(4) Uani 1 1 d . . .
H10 H -0.3395 0.9785 0.5551 0.023 Uiso 1 1 calc R . .
C11 C -0.1056(3) 1.00816(8) 0.69821(15) 0.0179(3) Uani 1 1 d . . .
C12 C -0.0517(4) 0.99653(9) 0.81239(16) 0.0243(4) Uani 1 1 d . . .
H12 H 0.0819 1.0188 0.8595 0.029 Uiso 1 1 calc R . .
C13 C -0.1940(4) 0.95244(9) 0.85617(16) 0.0243(4) Uani 1 1 d . . .
H13 H -0.1558 0.9451 0.9341 0.029 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'
Zn Zn 0.2839 1.4301 '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'
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
_geom_angle_publ_flag
N4 Zn1 N1 107.40(6) 2_556 . ?
N4 Zn1 Cl1 107.04(5) 2_556 . ?
N1 Zn1 Cl1 108.21(5) . . ?
N4 Zn1 Cl2 105.72(4) 2_556 . ?
N1 Zn1 Cl2 103.24(5) . . ?
Cl1 Zn1 Cl2 124.26(2) . . ?
C1 N1 C5 117.77(16) . . ?
C1 N1 Zn1 121.29(13) . . ?
C5 N1 Zn1 120.06(12) . . ?
N1 C1 C2 123.09(17) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
N3 N2 C6 113.56(15) . . ?
N3 N2 H2 123.2 . . ?
C6 N2 H2 123.2 . . ?
C1 C2 C3 119.23(17) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
N2 N3 C8 104.32(15) . . ?
C4 C3 C2 117.45(17) . . ?
C4 C3 C6 119.81(16) . . ?
C2 C3 C6 122.72(17) . . ?
C13 N4 C9 117.73(16) . . ?
C13 N4 Zn1 121.80(12) . 2_546 ?
C9 N4 Zn1 120.33(12) . 2_546 ?
C5 C4 C3 119.73(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.72(17) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C7 105.70(16) . . ?
N2 C6 C3 123.58(17) . . ?
C7 C6 C3 130.70(17) . . ?
C6 C7 C8 105.22(16) . . ?
C6 C7 H7 127.4 . . ?
C8 C7 H7 127.4 . . ?
N3 C8 C7 111.20(16) . . ?
N3 C8 C11 119.04(16) . . ?
C7 C8 C11 129.66(16) . . ?
N4 C9 C10 122.73(17) . . ?
N4 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 119.80(17) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 117.35(17) . . ?
C10 C11 C8 120.45(16) . . ?
C12 C11 C8 122.17(17) . . ?
C13 C12 C11 119.42(18) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N4 C13 C12 122.93(17) . . ?
N4 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 2.0402(15) 2_556 ?
Zn1 N1 2.0493(15) . ?
Zn1 Cl1 2.2239(5) . ?
Zn1 Cl2 2.2528(5) . ?
N1 C1 1.341(2) . ?
N1 C5 1.347(2) . ?
C1 C2 1.382(3) . ?
C1 H1 0.9500 . ?
N2 N3 1.342(2) . ?
N2 C6 1.357(2) . ?
N2 H2 0.8800 . ?
C2 C3 1.399(3) . ?
C2 H2A 0.9500 . ?
N3 C8 1.347(2) . ?
C3 C4 1.395(3) . ?
C3 C6 1.457(3) . ?
N4 C13 1.343(2) . ?
N4 C9 1.345(2) . ?
N4 Zn1 2.0402(15) 2_546 ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.388(3) . ?
C7 C8 1.405(3) . ?
C7 H7 0.9500 . ?
C8 C11 1.465(3) . ?
C9 C10 1.376(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
