#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516285.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_1516285
loop_
_publ_author_name
'Mroué, Kamal H'
'Power, William P.'
_publ_section_title
;
 High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid
 complexes.
;
_journal_issue                   1
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              324
_journal_page_last               335
_journal_paper_doi               10.1021/jp908325n
_journal_volume                  114
_journal_year                    2010
_chemical_formula_sum            'C6 H8 Cl2 N4 Zn'
_chemical_formula_weight         272.43
_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                 105.441(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9306(3)
_cell_length_b                   11.7739(4)
_cell_length_c                   11.4156(4)
_cell_measurement_reflns_used    7713
_cell_measurement_temperature    243(1)
_cell_measurement_theta_max      35.03
_cell_measurement_theta_min      2.53
_cell_volume                     1027.45(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      243(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       Omega
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8289
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Prism fragment'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0140(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.968
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0211
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                2744
_reflns_number_total             2970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Zndimidazole_chloride.cif
_cod_data_source_block           c712gm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1516285
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 0.493376(17) 0.180790(12) 0.249424(11) 0.02550(6) Uani 1 1 d .
Cl1 Cl 0.53434(4) 0.36107(3) 0.31912(3) 0.03041(8) Uani 1 1 d .
Cl2 Cl 0.20821(4) 0.13731(3) 0.19062(3) 0.03492(9) Uani 1 1 d .
N1 N 0.63485(14) 0.08304(9) 0.38354(9) 0.0274(2) Uani 1 1 d .
C2 C 0.67598(19) 0.10768(12) 0.50043(12) 0.0339(3) Uani 1 1 d .
H2 H 0.6442 0.1751 0.5333 0.041 Uiso 1 1 calc R
N3 N 0.76838(17) 0.02436(10) 0.56531(11) 0.0389(3) Uani 1 1 d .
H3 H 0.8089 0.0232 0.6440 0.047 Uiso 1 1 calc R
C4 C 0.7888(2) -0.05853(13) 0.48797(14) 0.0422(4) Uani 1 1 d .
H4 H 0.8482 -0.1278 0.5087 0.051 Uiso 1 1 calc R
C5 C 0.70701(19) -0.02179(12) 0.37544(13) 0.0365(3) Uani 1 1 d .
H5 H 0.7004 -0.0615 0.3029 0.044 Uiso 1 1 calc R
N6 N 0.59375(14) 0.15551(9) 0.10827(10) 0.0276(2) Uani 1 1 d .
C7 C 0.76087(19) 0.14350(12) 0.11334(14) 0.0366(3) Uani 1 1 d .
H7 H 0.8522 0.1433 0.1854 0.044 Uiso 1 1 calc R
N8 N 0.78225(17) 0.13179(10) 0.00231(12) 0.0414(3) Uani 1 1 d .
H8 H 0.8815 0.1228 -0.0154 0.050 Uiso 1 1 calc R
C9 C 0.6219(2) 0.13628(13) -0.07871(14) 0.0418(4) Uani 1 1 d .
H9 H 0.5971 0.1304 -0.1637 0.050 Uiso 1 1 calc R
C10 C 0.50562(19) 0.15087(12) -0.01279(12) 0.0337(3) Uani 1 1 d .
H10 H 0.3838 0.1569 -0.0445 0.040 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.02251(10) 0.03141(10) 0.02297(9) 0.00293(5) 0.00675(7) 0.00224(5)
Cl1 0.03208(17) 0.03088(16) 0.02944(16) -0.00003(12) 0.01025(13) 0.00016(12)
Cl2 0.02340(17) 0.04546(19) 0.03475(18) 0.00919(13) 0.00575(13) -0.00423(13)
N1 0.0281(6) 0.0287(5) 0.0242(5) 0.0001(4) 0.0048(4) 0.0032(4)
C2 0.0395(8) 0.0339(7) 0.0275(6) -0.0028(5) 0.0076(6) 0.0042(6)
N3 0.0440(7) 0.0465(7) 0.0226(5) 0.0065(5) 0.0025(5) 0.0082(6)
C4 0.0447(9) 0.0345(7) 0.0444(9) 0.0052(6) 0.0066(7) 0.0121(7)
C5 0.0404(8) 0.0332(7) 0.0338(7) -0.0063(5) 0.0063(6) 0.0068(6)
N6 0.0228(5) 0.0349(5) 0.0261(5) 0.0000(4) 0.0083(4) 0.0010(4)
C7 0.0249(7) 0.0481(8) 0.0383(8) 0.0041(6) 0.0109(6) 0.0045(6)
N8 0.0382(7) 0.0455(7) 0.0502(8) -0.0013(6) 0.0287(6) 0.0034(6)
C9 0.0535(10) 0.0453(8) 0.0313(7) -0.0065(6) 0.0192(7) -0.0060(7)
C10 0.0302(7) 0.0414(7) 0.0282(7) -0.0026(5) 0.0055(6) -0.0032(6)
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
N6 Zn1 N1 105.55(4)
N6 Zn1 Cl2 108.12(3)
N1 Zn1 Cl2 114.39(3)
N6 Zn1 Cl1 111.88(3)
N1 Zn1 Cl1 105.77(3)
Cl2 Zn1 Cl1 111.049(14)
C2 N1 C5 105.69(11)
C2 N1 Zn1 125.75(9)
C5 N1 Zn1 128.56(9)
N1 C2 N3 110.69(12)
C2 N3 C4 108.25(12)
C5 C4 N3 106.23(13)
C4 C5 N1 109.13(12)
C7 N6 C10 106.03(11)
C7 N6 Zn1 126.26(10)
C10 N6 Zn1 127.68(9)
N6 C7 N8 110.55(13)
C7 N8 C9 108.10(13)
C10 C9 N8 106.27(13)
C9 C10 N6 109.05(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn1 N6 2.0005(10)
Zn1 N1 2.0032(10)
Zn1 Cl2 2.2403(4)
Zn1 Cl1 2.2597(3)
N1 C2 1.3189(16)
N1 C5 1.3738(16)
C2 N3 1.3262(17)
N3 C4 1.354(2)
C4 C5 1.3469(19)
N6 C7 1.3187(17)
N6 C10 1.3736(17)
C7 N8 1.3299(19)
N8 C9 1.360(2)
C9 C10 1.347(2)
