#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/82/2218227.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218227
loop_
_publ_author_name
'Qu, Yang'
'Zhang, Shi Ming'
'Wu, Xian Zong'
'Zhang, Huan'
'Lin, Zhi Dong'
_publ_section_title
;
 Bis(2-aminopyrimidine-κN¹)dibromidozinc(II)
;
_journal_coeditor_code           RN2036
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m732
_journal_paper_doi               10.1107/S1600536808006466
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Br2 (C4 H5 N3)2]'
_chemical_formula_moiety         '(C4 N3 H5)2 Zn Br2'
_chemical_formula_sum            'C8 H10 Br2 N6 Zn'
_chemical_formula_weight         415.41
_chemical_name_systematic
;
Bis(2-aminopyrimidine-\kN¹)dibromidozinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.060(3)
_cell_angle_beta                 83.823(3)
_cell_angle_gamma                63.132(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7912(11)
_cell_length_b                   7.2197(12)
_cell_length_c                   15.512(3)
_cell_measurement_reflns_used    2800
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.06
_cell_volume                     669.6(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5351
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.788
_exptl_absorpt_correction_T_max  0.4085
_exptl_absorpt_correction_T_min  0.3049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0412
_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)+(0.0639P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                1878
_reflns_number_total             2342
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rn2036.cif
_cod_data_source_block           I
_cod_original_cell_volume        669.61(19)
_cod_database_code               2218227
_cod_database_fobs_code          2218227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Br Br1 0.19184(13) 0.75744(9) 0.20800(4) 0.0660(2) Uani d . 1
Br Br2 0.57558(9) 0.19239(9) 0.31136(4) 0.0528(2) Uani d . 1
C C1 0.2693(11) 0.1954(8) 0.0989(3) 0.0472(14) Uani d . 1
C C2 -0.0153(14) 0.2437(10) 0.0194(4) 0.0631(18) Uani d . 1
H H2 -0.0664 0.2230 -0.0298 0.076 Uiso calc R 1
C C3 -0.1718(12) 0.3635(10) 0.0799(4) 0.0613(17) Uani d . 1
H H3 -0.3231 0.4171 0.0737 0.074 Uiso calc R 1
C C4 -0.0852(11) 0.3955(9) 0.1486(4) 0.0527(15) Uani d . 1
H H4 -0.1815 0.4767 0.1901 0.063 Uiso calc R 1
C C5 -0.0098(7) 0.2696(8) 0.4074(3) 0.0322(10) Uani d . 1
C C6 -0.2637(9) 0.4775(9) 0.5028(3) 0.0470(14) Uani d . 1
H H6 -0.3439 0.4925 0.5559 0.056 Uiso calc R 1
C C7 -0.2909(8) 0.6530(9) 0.4488(4) 0.0481(14) Uani d . 1
H H7 -0.3932 0.7848 0.4622 0.058 Uiso calc R 1
C C8 -0.1607(8) 0.6272(8) 0.3737(3) 0.0452(13) Uani d . 1
H H8 -0.1738 0.7449 0.3357 0.054 Uiso calc R 1
N N1 0.1338(8) 0.3141(7) 0.1588(2) 0.0412(10) Uani d . 1
N N2 0.1963(11) 0.1600(8) 0.0279(3) 0.0594(14) Uani d . 1
N N3 0.4858(9) 0.1121(9) 0.1065(3) 0.0674(16) Uani d . 1
H H3A 0.5101 0.1135 0.1524 0.101 Uiso calc R 1
H H3B 0.5506 0.1597 0.0607 0.101 Uiso d R 1
N N4 -0.0134(6) 0.4360(6) 0.3530(2) 0.0356(9) Uani d . 1
N N5 -0.1293(7) 0.2848(7) 0.4844(3) 0.0414(10) Uani d . 1
N N6 0.1223(8) 0.0761(7) 0.3887(3) 0.0477(11) Uani d . 1
H H6A 0.1646 0.0802 0.3421 0.071 Uiso calc R 1
H H6B 0.0449 0.0026 0.3950 0.071 Uiso d R 1
Zn Zn1 0.22458(9) 0.41974(8) 0.25651(3) 0.0358(2) Uani d . 1
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'
Br Br -0.2901 2.4595 '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
N3 C1 N1 119.5(5)
N3 C1 N2 117.2(5)
N1 C1 N2 123.2(6)
N2 C2 C3 124.1(6)
N2 C2 H2 118.0
C3 C2 H2 118.0
C4 C3 C2 114.9(7)
C4 C3 H3 122.5
C2 C3 H3 122.5
N1 C4 C3 122.7(6)
N1 C4 H4 118.6
C3 C4 H4 118.6
N6 C5 N4 120.2(4)
N6 C5 N5 116.0(5)
N4 C5 N5 123.8(4)
N5 C6 C7 123.9(5)
N5 C6 H6 118.0
C7 C6 H6 118.0
C6 C7 C8 116.9(5)
C6 C7 H7 121.6
C8 C7 H7 121.6
N4 C8 C7 122.1(5)
N4 C8 H8 119.0
C7 C8 H8 119.0
C1 N1 C4 117.6(5)
C1 N1 Zn1 126.4(4)
C4 N1 Zn1 115.4(3)
C2 N2 C1 117.5(6)
C1 N3 H3A 109.5
C1 N3 H3B 111.2
H3A N3 H3B 120.6
C5 N4 C8 116.8(4)
C5 N4 Zn1 124.1(3)
C8 N4 Zn1 118.1(4)
C6 N5 C5 116.2(5)
C5 N6 H6A 109.5
C5 N6 H6B 109.0
H6A N6 H6B 108.2
N4 Zn1 N1 101.97(16)
N4 Zn1 Br1 109.63(11)
N1 Zn1 Br1 109.06(12)
N4 Zn1 Br2 108.97(11)
N1 Zn1 Br2 114.70(13)
Br1 Zn1 Br2 112.00(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Zn1 2.3528(9) y
Br2 Zn1 2.3593(8) y
C1 N3 1.324(8) ?
C1 N1 1.340(7) ?
C1 N2 1.358(7) ?
C2 N2 1.295(9) ?
C2 C3 1.401(10) ?
C2 H2 0.9300 ?
C3 C4 1.368(8) ?
C3 H3 0.9300 ?
C4 N1 1.347(8) ?
C4 H4 0.9300 ?
C5 N6 1.333(6) ?
C5 N4 1.348(6) ?
C5 N5 1.360(6) ?
C6 N5 1.330(7) ?
C6 C7 1.354(8) ?
C6 H6 0.9300 ?
C7 C8 1.368(8) ?
C7 H7 0.9300 ?
C8 N4 1.353(6) ?
C8 H8 0.9300 ?
N1 Zn1 2.060(4) y
N3 H3A 0.7500 ?
N3 H3B 0.9006 ?
N4 Zn1 2.056(4) y
N6 H6A 0.7500 ?
N6 H6B 0.8901 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C8 H8 Br2 1_465 0.93 2.87 3.651(5) 141.8
N6 H6B N5 2_556 0.89 2.47 2.996(6) 118.6
N3 H3A Br2 . 0.75 2.74 3.480(5) 169.9
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N2 C2 C3 C4 2.8(9)
C2 C3 C4 N1 -1.5(9)
N5 C6 C7 C8 -4.1(8)
C6 C7 C8 N4 1.0(8)
N3 C1 N1 C4 -179.8(5)
N2 C1 N1 C4 2.2(8)
N3 C1 N1 Zn1 9.2(7)
N2 C1 N1 Zn1 -168.8(4)
C3 C4 N1 C1 -0.8(8)
C3 C4 N1 Zn1 171.2(5)
C3 C2 N2 C1 -1.5(9)
N3 C1 N2 C2 -179.1(5)
N1 C1 N2 C2 -1.1(8)
N6 C5 N4 C8 176.3(4)
N5 C5 N4 C8 -6.3(7)
N6 C5 N4 Zn1 -15.8(6)
N5 C5 N4 Zn1 161.6(3)
C7 C8 N4 C5 3.9(7)
C7 C8 N4 Zn1 -164.7(4)
C7 C6 N5 C5 2.0(7)
N6 C5 N5 C6 -179.1(4)
N4 C5 N5 C6 3.5(7)
C5 N4 Zn1 N1 79.9(4)
C8 N4 Zn1 N1 -112.3(4)
C5 N4 Zn1 Br1 -164.6(3)
C8 N4 Zn1 Br1 3.2(4)
C5 N4 Zn1 Br2 -41.7(4)
C8 N4 Zn1 Br2 126.0(3)
C1 N1 Zn1 N4 -149.6(4)
C4 N1 Zn1 N4 39.2(4)
C1 N1 Zn1 Br1 94.5(4)
C4 N1 Zn1 Br1 -76.7(4)
C1 N1 Zn1 Br2 -32.1(5)
C4 N1 Zn1 Br2 156.8(3)
