#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510720.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_4510720
loop_
_publ_author_name
'Mohapatra, Balaram'
'Verma, Sandeep'
_publ_section_title
;
 Crystal Engineering with Modified 2-Aminopurine and Group 12 Metal Ions
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2716
_journal_paper_doi               10.1021/cg4006168
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C8 H11 Cl2 N5 Zn'
_chemical_formula_weight         313.49
_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                90.000(5)
_cell_angle_beta                 109.193(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.142(5)
_cell_length_b                   6.888(5)
_cell_length_c                   13.799(5)
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.6
_cell_volume                     1179.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8658
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0238P)²+0.8674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                1962
_reflns_number_total             2316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4006168_si_002.cif
_cod_data_source_block           Complex1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4510720
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 0.81788(2) -0.13067(4) 0.44920(2) 0.00884(10) Uani 1 1 d .
Cl2 Cl 0.90685(6) -0.25574(9) 0.60182(5) 0.01788(16) Uani 1 1 d .
Cl1 Cl 0.75671(6) 0.16891(9) 0.44791(5) 0.01547(16) Uani 1 1 d .
C10 C 1.0484(2) -0.4938(4) 0.1681(2) 0.0132(6) Uani 1 1 d .
H10A H 1.0081 -0.4299 0.1044 0.016 Uiso 1 1 calc R
H10B H 0.9982 -0.5690 0.1910 0.016 Uiso 1 1 calc R
N1 N 0.80369(18) 0.1708(3) 0.12099(16) 0.0090(5) Uani 1 1 d .
N2 N 0.86888(19) 0.1670(3) -0.01639(17) 0.0146(5) Uani 1 1 d .
H2A H 0.9139 0.1283 -0.0455 0.018 Uiso 1 1 calc R
H2B H 0.8187 0.2474 -0.0474 0.018 Uiso 1 1 calc R
N7 N 0.90574(17) -0.1360(3) 0.35377(16) 0.0097(5) Uani 1 1 d .
N9 N 1.02231(17) -0.2236(3) 0.27450(16) 0.0093(5) Uani 1 1 d .
N3 N 0.95739(18) -0.0243(3) 0.12223(17) 0.0104(5) Uani 1 1 d .
C4 C 0.9561(2) -0.0880(3) 0.2126(2) 0.0086(5) Uani 1 1 d .
C9 C 1.1023(2) -0.3423(4) 0.2483(2) 0.0113(6) Uani 1 1 d .
H9A H 1.1485 -0.4063 0.3096 0.014 Uiso 1 1 calc R
H9B H 1.1470 -0.2590 0.2223 0.014 Uiso 1 1 calc R
C11 C 1.1320(2) -0.6289(4) 0.1495(2) 0.0175(6) Uani 1 1 d .
H11A H 1.0964 -0.7235 0.0986 0.026 Uiso 1 1 calc R
H11B H 1.1711 -0.6937 0.2123 0.026 Uiso 1 1 calc R
H11C H 1.1811 -0.5547 0.1259 0.026 Uiso 1 1 calc R
C2 C 0.8769(2) 0.1017(3) 0.0778(2) 0.0092(5) Uani 1 1 d .
C5 C 0.8836(2) -0.0325(3) 0.26216(19) 0.0079(5) Uani 1 1 d .
C6 C 0.8079(2) 0.1026(3) 0.2134(2) 0.0093(5) Uani 1 1 d .
H6 H 0.7593 0.1475 0.2443 0.011 Uiso 1 1 calc R
C8 C 0.9885(2) -0.2473(3) 0.3567(2) 0.0102(5) Uani 1 1 d .
H8 H 1.0205 -0.3334 0.4099 0.012 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
N7 Zn1 N1 101.56(9) . 2_645
N7 Zn1 Cl1 107.23(6) . .
N1 Zn1 Cl1 112.78(7) 2_645 .
N7 Zn1 Cl2 112.11(7) . .
N1 Zn1 Cl2 105.70(7) 2_645 .
Cl1 Zn1 Cl2 116.51(3) . .
C9 C10 C11 110.7(2) . .
C6 N1 C2 118.4(2) . .
C6 N1 Zn1 117.18(17) . 2_655
C2 N1 Zn1 124.42(17) . 2_655
C8 N7 C5 104.4(2) . .
C8 N7 Zn1 129.27(18) . .
C5 N7 Zn1 126.01(17) . .
C8 N9 C4 106.8(2) . .
C8 N9 C9 126.6(2) . .
C4 N9 C9 125.9(2) . .
C4 N3 C2 112.9(2) . .
N3 C4 N9 127.6(2) . .
N3 C4 C5 126.2(2) . .
N9 C4 C5 106.1(2) . .
N9 C9 C10 111.3(2) . .
N2 C2 N3 117.0(2) . .
N2 C2 N1 117.4(2) . .
N3 C2 N1 125.6(2) . .
C6 C5 N7 134.0(2) . .
C6 C5 C4 116.7(2) . .
N7 C5 C4 109.3(2) . .
N1 C6 C5 120.1(2) . .
N7 C8 N9 113.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N7 2.017(2) .
Zn1 N1 2.084(2) 2_645
Zn1 Cl1 2.2125(16) .
Zn1 Cl2 2.2193(10) .
C10 C9 1.516(4) .
C10 C11 1.525(4) .
N1 C6 1.343(3) .
N1 C2 1.373(3) .
N1 Zn1 2.084(2) 2_655
N2 C2 1.346(3) .
N7 C8 1.320(3) .
N7 C5 1.396(3) .
N9 C8 1.358(3) .
N9 C4 1.368(3) .
N9 C9 1.467(3) .
N3 C4 1.327(3) .
N3 C2 1.349(3) .
C4 C5 1.397(3) .
C5 C6 1.367(4) .
