#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:51:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179266 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/86/4318651.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_4318651
loop_
_publ_author_name
'Felix Zamora'
'Michal Sabat'
_publ_section_title
;
 Simultaneous N7,O6-Binding of Guanine to Two Zinc Centers and Its
 Possible Biological Significance
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4976
_journal_page_last               4977
_journal_paper_doi               10.1021/ic0258532
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C14 H20 Cl4 N10 O3 Zn2'
_chemical_formula_weight         648.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0636(6)
_cell_length_b                   6.6545(4)
_cell_length_c                   15.9630(9)
_cell_measurement_reflns_used    5839
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.479
_cell_measurement_theta_min      2.479
_cell_volume                     1153.38(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16002
_diffrn_reflns_theta_full        32.51
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  0.801924
_exptl_absorpt_correction_T_min  0.625889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(6)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    allref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8202
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0270
_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)+(0.0150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                7129
_reflns_number_total             8202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0258532_s1.cif
_cod_data_source_block           C14H20N10O3Cl4Zn2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z 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_database_code               4318651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.25944(2) -0.00219(4) 0.408615(14) 0.01650(5) Uani 1 1 d . . .
Zn2 Zn 0.16134(2) 0.12949(4) 0.120066(15) 0.01824(5) Uani 1 1 d . . .
Cl1 Cl 0.41912(4) 0.16157(9) 0.36894(3) 0.02244(11) Uani 1 1 d . . .
Cl2 Cl 0.27375(4) -0.33793(8) 0.39881(3) 0.02076(10) Uani 1 1 d . . .
Cl3 Cl 0.17864(6) 0.22917(10) -0.00969(4) 0.03139(13) Uani 1 1 d . . .
Cl4 Cl 0.23134(5) -0.18131(9) 0.15426(3) 0.02339(11) Uani 1 1 d . . .
O1W O 0.2532(2) 0.3292(4) 0.20277(14) 0.0382(5) Uani 1 1 d . . .
O6A O 0.11728(13) 0.0872(2) 0.32092(9) 0.0213(3) Uani 1 1 d . . .
O6B O -0.00927(13) -0.0259(2) 0.51051(9) 0.0208(3) Uani 1 1 d . . .
N1A N -0.07748(16) 0.0943(3) 0.35071(11) 0.0158(4) Uani 1 1 d . . .
N1B N 0.01405(17) 0.0758(3) 0.64809(11) 0.0167(4) Uani 1 1 d . . .
N2A N -0.26610(18) 0.1032(3) 0.39138(12) 0.0205(4) Uani 1 1 d . . .
N2B N 0.02151(18) 0.1511(3) 0.79044(12) 0.0217(4) Uani 1 1 d . . .
N3A N -0.26043(14) 0.1635(3) 0.25017(10) 0.0160(3) Uani 1 1 d . . .
N3B N 0.20166(14) 0.1647(3) 0.73875(10) 0.0163(3) Uani 1 1 d . . .
N7A N -0.01158(15) 0.1645(3) 0.13662(10) 0.0172(3) Uani 1 1 d . . .
N7B N 0.27023(15) 0.0785(2) 0.53139(10) 0.0166(4) Uani 1 1 d . . .
N9A N -0.21457(15) 0.2045(3) 0.10875(10) 0.0164(3) Uani 1 1 d . . .
N9B N 0.36953(14) 0.1599(3) 0.66228(10) 0.0163(3) Uani 1 1 d . . .
C2A C -0.20294(17) 0.1221(3) 0.32847(12) 0.0156(4) Uani 1 1 d . . .
C2B C 0.08183(17) 0.1328(3) 0.72563(12) 0.0160(4) Uani 1 1 d . . .
C4A C -0.18336(17) 0.1701(3) 0.19476(12) 0.0151(4) Uani 1 1 d . . .
C4B C 0.24821(16) 0.1378(3) 0.66761(11) 0.0153(4) Uani 1 1 d . . .
C5A C -0.05651(17) 0.1453(3) 0.21171(11) 0.0152(4) Uani 1 1 d . . .
C5B C 0.18704(18) 0.0862(3) 0.58679(12) 0.0154(4) Uani 1 1 d . . .
C6A C 0.00335(18) 0.1071(3) 0.29578(12) 0.0164(4) Uani 1 1 d . . .
C6B C 0.05999(19) 0.0414(3) 0.57451(12) 0.0159(4) Uani 1 1 d . . .
C8A C -0.10927(19) 0.2000(3) 0.07735(13) 0.0178(4) Uani 1 1 d . . .
C8B C 0.37768(18) 0.1243(4) 0.57953(12) 0.0186(4) Uani 1 1 d . . .
C9A C -0.3392(2) 0.2428(4) 0.05819(14) 0.0221(5) Uani 1 1 d . . .
C9B C 0.4710(2) 0.2179(4) 0.73198(14) 0.0210(4) Uani 1 1 d . . .
C10A C -0.4265(3) 0.0737(5) 0.0621(2) 0.0363(7) Uani 1 1 d . . .
C10B C 0.4781(2) 0.0777(4) 0.80726(16) 0.0298(6) Uani 1 1 d . . .
H1A H -0.050(2) 0.067(4) 0.3949(15) 0.030(8) Uiso 1 1 d . . .
H1B H -0.0607(19) 0.065(3) 0.6394(12) 0.007(5) Uiso 1 1 d . . .
H1W1 H 0.265(3) 0.400(5) 0.195(2) 0.044(14) Uiso 1 1 d . . .
H1W2 H 0.287(3) 0.309(5) 0.260(2) 0.070(11) Uiso 1 1 d . . .
H2A1 H -0.232(2) 0.095(4) 0.4372(14) 0.018(7) Uiso 1 1 d . . .
H2A2 H -0.346(2) 0.122(5) 0.3811(15) 0.038(7) Uiso 1 1 d . . .
H2B1 H -0.062(2) 0.158(4) 0.7856(14) 0.031(7) Uiso 1 1 d . . .
H2B2 H 0.060(2) 0.185(4) 0.8357(15) 0.022(7) Uiso 1 1 d . . .
H8A H -0.1109(19) 0.214(3) 0.0163(14) 0.018(6) Uiso 1 1 d . . .
H8B H 0.4528(18) 0.149(4) 0.5609(12) 0.017(5) Uiso 1 1 d . . .
H9A1 H -0.327(2) 0.270(4) 0.0043(16) 0.033(7) Uiso 1 1 d . . .
H9A2 H -0.369(2) 0.361(4) 0.0802(15) 0.028(7) Uiso 1 1 d . . .
H9B1 H 0.540(2) 0.225(4) 0.7101(14) 0.026(6) Uiso 1 1 d . . .
H9B2 H 0.4585(19) 0.356(4) 0.7480(13) 0.016(6) Uiso 1 1 d . . .
H10A H -0.504(3) 0.099(4) 0.0289(15) 0.038(8) Uiso 1 1 d . . .
H10B H -0.400(3) -0.038(5) 0.0483(18) 0.040(9) Uiso 1 1 d . . .
H10C H -0.438(2) 0.042(5) 0.1187(19) 0.050(9) Uiso 1 1 d . . .
H11A H 0.555(2) 0.107(4) 0.8487(16) 0.040(7) Uiso 1 1 d . . .
H11B H 0.489(2) -0.071(4) 0.7886(16) 0.038(8) Uiso 1 1 d . . .
H11C H 0.411(2) 0.087(4) 0.8303(15) 0.028(7) Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O6A Zn1 N7B 119.83(6) . . ?
O6A Zn1 Cl2 107.80(5) . . ?
N7B Zn1 Cl2 109.94(5) . . ?
O6A Zn1 Cl1 102.31(5) . . ?
N7B Zn1 Cl1 103.89(5) . . ?
Cl2 Zn1 Cl1 112.91(2) . . ?
N7A Zn2 O1W 102.29(9) . . ?
N7A Zn2 Cl3 110.23(5) . . ?
O1W Zn2 Cl3 107.02(7) . . ?
N7A Zn2 Cl4 111.79(5) . . ?
O1W Zn2 Cl4 110.10(7) . . ?
Cl3 Zn2 Cl4 114.59(2) . . ?
C6A O6A Zn1 150.28(14) . . ?
C6A N1A C2A 125.17(17) . . ?
C2B N1B C6B 125.77(18) . . ?
C2A N3A C4A 112.33(16) . . ?
C2B N3B C4B 112.35(16) . . ?
C8A N7A C5A 104.87(16) . . ?
C8A N7A Zn2 127.08(14) . . ?
C5A N7A Zn2 127.95(13) . . ?
C8B N7B C5B 104.61(16) . . ?
C8B N7B Zn1 120.42(13) . . ?
C5B N7B Zn1 134.77(14) . . ?
C8A N9A C4A 107.34(16) . . ?
C8A N9A C9A 125.41(17) . . ?
C4A N9A C9A 127.24(17) . . ?
C8B N9B C4B 106.85(16) . . ?
C8B N9B C9B 126.56(17) . . ?
C4B N9B C9B 126.56(16) . . ?
N3A C2A N2A 120.40(18) . . ?
N3A C2A N1A 123.46(17) . . ?
N2A C2A N1A 116.14(17) . . ?
N3B C2B N2B 119.81(18) . . ?
N3B C2B N1B 123.12(17) . . ?
N2B C2B N1B 117.04(18) . . ?
N3A C4A N9A 126.62(17) . . ?
N3A C4A C5A 127.92(17) . . ?
N9A C4A C5A 105.46(16) . . ?
N3B C4B N9B 125.21(17) . . ?
N3B C4B C5B 128.57(17) . . ?
N9B C4B C5B 106.22(16) . . ?
C4A C5A N7A 109.70(16) . . ?
C4A C5A C6A 118.88(17) . . ?
N7A C5A C6A 131.43(17) . . ?
C4B C5B N7B 109.70(17) . . ?
C4B C5B C6B 118.57(17) . . ?
N7B C5B C6B 131.62(18) . . ?
O6A C6A N1A 121.88(18) . . ?
O6A C6A C5A 125.92(18) . . ?
N1A C6A C5A 112.20(17) . . ?
O6B C6B N1B 119.34(18) . . ?
O6B C6B C5B 129.25(18) . . ?
N1B C6B C5B 111.38(17) . . ?
N7A C8A N9A 112.63(18) . . ?
N7B C8B N9B 112.62(17) . . ?
N9A C9A C10A 113.0(2) . . ?
N9B C9B C10B 110.77(19) . . ?
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 O6A 1.9855(14) . ?
Zn1 N7B 2.0133(16) . ?
Zn1 Cl2 2.2474(6) . ?
Zn1 Cl1 2.2670(5) . ?
Zn2 N7A 1.9945(16) . ?
Zn2 O1W 2.007(2) . ?
Zn2 Cl3 2.2179(6) . ?
Zn2 Cl4 2.2390(6) . ?
O6A C6A 1.254(2) . ?
O6B C6B 1.237(2) . ?
N1A C6A 1.370(3) . ?
N1A C2A 1.378(2) . ?
N1B C2B 1.372(2) . ?
N1B C6B 1.385(3) . ?
N2A C2A 1.335(2) . ?
N2B C2B 1.340(2) . ?
N3A C2A 1.318(2) . ?
N3A C4A 1.342(2) . ?
N3B C2B 1.319(2) . ?
N3B C4B 1.346(2) . ?
N7A C8A 1.314(2) . ?
N7A C5A 1.389(2) . ?
N7B C8B 1.321(3) . ?
N7B C5B 1.394(2) . ?
N9A C8A 1.354(3) . ?
N9A C4A 1.369(2) . ?
N9A C9A 1.479(3) . ?
N9B C8B 1.362(2) . ?
N9B C4B 1.369(2) . ?
N9B C9B 1.472(3) . ?
C4A C5A 1.387(3) . ?
C4B C5B 1.380(3) . ?
C5A C6A 1.401(3) . ?
C5B C6B 1.413(3) . ?
C9A C10A 1.492(4) . ?
C9B C10B 1.512(3) . ?
