#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005641.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_7005641
loop_
_publ_author_name
'Chan, Zhi-Kai'
'Chen, Tsun-Ren'
'Chen, Jhy-Der'
'Wang, Ju-Chun'
'Liu, C. W.'
_publ_section_title
;
 Crystal structures and solution behaviors of dinuclear d(10)-metal
 complexes containing anions of N,N'-bis(pyrimidine-2-yl)formamidine.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3450
_journal_page_last               3458
_journal_paper_doi               10.1039/b703727a
_journal_year                    2007
_chemical_formula_sum            'C18 H14 Br2 Hg2 N12'
_chemical_formula_weight         959.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.466(2)
_cell_length_b                   16.1116(15)
_cell_length_c                   10.3394(14)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.73
_cell_measurement_theta_min      2.52
_cell_volume                     2409.8(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2864
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.89
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.076
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.5828
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.219
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.19(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0493
_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)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                1572
_reflns_number_total             2473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703727a.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2409.8(6)
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7005641
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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
Hg1 Hg 0.73533(6) 0.65570(6) 1.04530(11) 0.0528(3) Uani 1 1 d . . .
Hg2 Hg 0.73699(6) 0.44713(6) 0.95303(9) 0.0534(3) Uani 1 1 d . . .
Br1 Br 0.5837(2) 0.63324(19) 1.1398(5) 0.0774(11) Uani 1 1 d . . .
Br2 Br 0.5918(2) 0.47117(19) 0.8415(5) 0.0785(11) Uani 1 1 d . . .
N1 N 0.8039(15) 0.8169(13) 0.976(3) 0.064(7) Uani 1 1 d . . .
N2 N 0.8852(17) 0.8037(14) 0.779(2) 0.060(7) Uani 1 1 d . . .
N3 N 0.8234(15) 0.6891(14) 0.888(3) 0.050(7) Uani 1 1 d . . .
N4 N 0.8409(18) 0.5563(15) 0.836(2) 0.053(7) Uani 1 1 d . . .
N5 N 0.8443(18) 0.4192(16) 0.773(3) 0.054(8) Uani 1 1 d . . .
N6 N 0.9304(16) 0.5145(13) 0.652(2) 0.058(6) Uani 1 1 d . . .
N7 N 0.8765(17) 0.3012(15) 1.230(3) 0.063(9) Uani 1 1 d . . .
N8 N 0.7965(15) 0.2858(14) 1.033(3) 0.065(6) Uiso 1 1 d . . .
N9 N 0.8165(13) 0.4125(15) 1.115(2) 0.035(5) Uani 1 1 d . . .
N10 N 0.8283(13) 0.5472(12) 1.182(2) 0.036(5) Uani 1 1 d . . .
N11 N 0.9197(17) 0.5846(14) 1.361(2) 0.060(7) Uani 1 1 d . . .
N12 N 0.8391(17) 0.6841(17) 1.225(2) 0.048(7) Uani 1 1 d . . .
C1 C 0.8382(18) 0.7740(17) 0.879(3) 0.047(7) Uiso 1 1 d . . .
C2 C 0.814(2) 0.9046(16) 0.953(5) 0.069(8) Uani 1 1 d . . .
H2B H 0.7848 0.9396 1.0115 0.083 Uiso 1 1 calc R . .
C3 C 0.856(2) 0.939(2) 0.862(4) 0.080(12) Uani 1 1 d . . .
H3A H 0.8627 0.9963 0.8556 0.095 Uiso 1 1 calc R . .
C4 C 0.893(2) 0.886(2) 0.775(4) 0.082(13) Uani 1 1 d . . .
H4A H 0.9261 0.9086 0.7072 0.099 Uiso 1 1 calc R . .
C5 C 0.860(2) 0.635(2) 0.812(3) 0.041(8) Uani 1 1 d . . .
H5A H 0.8983 0.6502 0.7432 0.049 Uiso 1 1 calc R . .
C6 C 0.8770(18) 0.4994(18) 0.747(3) 0.040(7) Uani 1 1 d . . .
C7 C 0.9599(16) 0.4503(19) 0.575(3) 0.069(10) Uani 1 1 d . . .
H7B H 1.0022 0.4598 0.5091 0.082 Uiso 1 1 calc R . .
C8 C 0.9263(19) 0.3719(14) 0.597(3) 0.062(9) Uani 1 1 d . . .
H8B H 0.9396 0.3295 0.5387 0.074 Uiso 1 1 calc R . .
C9 C 0.874(2) 0.356(2) 0.703(3) 0.065(9) Uani 1 1 d . . .
H9A H 0.8590 0.3018 0.7257 0.078 Uiso 1 1 calc R . .
C10 C 0.834(2) 0.330(2) 1.135(4) 0.061(10) Uani 1 1 d . . .
C11 C 0.8864(19) 0.217(2) 1.238(4) 0.073(11) Uani 1 1 d . . .
H11B H 0.9129 0.1926 1.3101 0.087 Uiso 1 1 calc R . .
C12 C 0.857(2) 0.1694(18) 1.137(4) 0.066(10) Uani 1 1 d . . .
H12A H 0.8682 0.1127 1.1400 0.079 Uiso 1 1 calc R . .
C13 C 0.810(2) 0.2010(16) 1.028(4) 0.072(10) Uani 1 1 d . . .
H13A H 0.7898 0.1681 0.9593 0.086 Uiso 1 1 calc R . .
C14 C 0.845(2) 0.468(2) 1.204(3) 0.055(9) Uani 1 1 d . . .
H14A H 0.8766 0.4510 1.2777 0.065 Uiso 1 1 calc R . .
C15 C 0.8649(15) 0.611(2) 1.265(3) 0.048(9) Uani 1 1 d . . .
C16 C 0.9512(19) 0.6448(19) 1.425(3) 0.068(9) Uani 1 1 d . . .
H16A H 0.9872 0.6322 1.4965 0.081 Uiso 1 1 calc R . .
C17 C 0.9364(19) 0.732(2) 1.396(3) 0.073(11) Uani 1 1 d . . .
H17A H 0.9658 0.7745 1.4404 0.088 Uiso 1 1 calc R . .
C18 C 0.879(3) 0.7443(19) 1.304(4) 0.088(14) Uani 1 1 d . . .
H18A H 0.8626 0.7991 1.2884 0.105 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
N3 Hg1 Br1 152.1(7) . . ?
N3 Hg1 N12 99.5(7) . . ?
Br1 Hg1 N12 106.2(5) . . ?
N3 Hg1 N10 105.8(7) . . ?
Br1 Hg1 N10 98.5(4) . . ?
N12 Hg1 N10 52.9(7) . . ?
N3 Hg1 Hg2 91.8(7) . . ?
Br1 Hg1 Hg2 88.44(8) . . ?
N12 Hg1 Hg2 112.7(6) . . ?
N10 Hg1 Hg2 60.1(4) . . ?
N9 Hg2 Br2 153.1(5) . . ?
N9 Hg2 N5 102.1(8) . . ?
Br2 Hg2 N5 102.4(7) . . ?
N9 Hg2 N4 103.5(8) . . ?
Br2 Hg2 N4 99.8(5) . . ?
N5 Hg2 N4 53.8(8) . . ?
N9 Hg2 Hg1 92.4(6) . . ?
Br2 Hg2 Hg1 88.30(8) . . ?
N5 Hg2 Hg1 112.7(6) . . ?
N4 Hg2 Hg1 58.9(5) . . ?
C1 N1 C2 110(3) . . ?
C1 N2 C4 115(3) . . ?
C5 N3 C1 124(3) . . ?
C5 N3 Hg1 123(2) . . ?
C1 N3 Hg1 113(2) . . ?
C5 N4 C6 115(3) . . ?
C5 N4 Hg2 149(2) . . ?
C6 N4 Hg2 94.5(17) . . ?
C9 N5 C6 120(3) . . ?
C9 N5 Hg2 139(2) . . ?
C6 N5 Hg2 100.8(19) . . ?
C6 N6 C7 120(3) . . ?
C10 N7 C11 118(3) . . ?
C13 N8 C10 119(3) . . ?
C14 N9 C10 119(3) . . ?
C14 N9 Hg2 122(2) . . ?
C10 N9 Hg2 119(2) . . ?
C14 N10 C15 121(3) . . ?
C14 N10 Hg1 147(2) . . ?
C15 N10 Hg1 91.8(16) . . ?
C16 N11 C15 111(3) . . ?
C15 N12 C18 109(3) . . ?
C15 N12 Hg1 104(2) . . ?
C18 N12 Hg1 147(2) . . ?
N1 C1 N2 127(3) . . ?
N1 C1 N3 114(3) . . ?
N2 C1 N3 119(3) . . ?
C3 C2 N1 128(4) . . ?
C2 C3 C4 114(3) . . ?
N2 C4 C3 126(3) . . ?
N3 C5 N4 116(3) . . ?
N6 C6 N4 127(3) . . ?
N6 C6 N5 122(3) . . ?
N4 C6 N5 111(3) . . ?
C8 C7 N6 119(3) . . ?
C9 C8 C7 120(3) . . ?
N5 C9 C8 118(3) . . ?
N7 C10 N9 125(3) . . ?
N7 C10 N8 127(3) . . ?
N9 C10 N8 108(3) . . ?
C12 C11 N7 119(3) . . ?
C11 C12 C13 124(3) . . ?
N8 C13 C12 113(3) . . ?
N10 C14 N9 118(3) . . ?
N12 C15 N11 134(3) . . ?
N12 C15 N10 111(3) . . ?
N11 C15 N10 115(3) . . ?
N11 C16 C17 126(3) . . ?
C18 C17 C16 114(3) . . ?
C17 C18 N12 127(3) . . ?
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
Hg1 N3 2.13(3) . ?
Hg1 Br1 2.429(3) . ?
Hg1 N12 2.43(3) . ?
Hg1 N10 2.62(2) . ?
Hg1 Hg2 3.4933(13) . ?
Hg2 N9 2.11(2) . ?
Hg2 Br2 2.427(3) . ?
Hg2 N5 2.47(3) . ?
Hg2 N4 2.61(3) . ?
N1 C1 1.32(4) . ?
N1 C2 1.44(3) . ?
N2 C1 1.33(3) . ?
N2 C4 1.33(3) . ?
N3 C5 1.30(4) . ?
N3 C1 1.39(3) . ?
N4 C5 1.32(3) . ?
N4 C6 1.40(3) . ?
N5 C9 1.32(4) . ?
N5 C6 1.40(4) . ?
N6 C6 1.27(3) . ?
N6 C7 1.37(4) . ?
N7 C10 1.25(4) . ?
N7 C11 1.37(4) . ?
N8 C13 1.38(3) . ?
N8 C10 1.39(4) . ?
N9 C14 1.34(4) . ?
N9 C10 1.37(4) . ?
N10 C14 1.32(3) . ?
N10 C15 1.44(4) . ?
N11 C16 1.26(3) . ?
N11 C15 1.34(4) . ?
N12 C15 1.30(4) . ?
N12 C18 1.40(5) . ?
C2 C3 1.25(5) . ?
C3 C4 1.35(5) . ?
C7 C8 1.37(3) . ?
C8 C9 1.36(4) . ?
C11 C12 1.36(5) . ?
C12 C13 1.41(5) . ?
C16 C17 1.45(4) . ?
C17 C18 1.27(5) . ?
