#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005636.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_7005636
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            'C27 H21 I3 N18 Zn2'
_chemical_formula_weight         1109.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.3440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.688(2)
_cell_length_b                   11.6319(7)
_cell_length_c                   25.9213(17)
_cell_measurement_temperature    293(2)
_cell_volume                     9039.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48772
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.150
_exptl_absorpt_correction_T_max  0.3319
_exptl_absorpt_correction_T_min  0.2423
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0303
_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          0.0542
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                4859
_reflns_number_total             8277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703727a.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               7005636
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'
'-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
Zn1 Zn 0.539968(12) 0.88631(4) 0.118727(16) 0.06301(12) Uani 1 1 d . . .
Zn2 Zn 0.432448(13) 0.77828(3) 0.146658(16) 0.06131(12) Uani 1 1 d . . .
I1 I 0.231302(8) 0.65937(2) 0.170407(11) 0.08276(10) Uani 1 1 d . . .
I2 I 0.238357(11) 0.48979(3) 0.089585(13) 0.11693(13) Uani 1 1 d . . .
I3 I 0.220821(9) 0.82634(3) 0.249681(13) 0.10564(12) Uani 1 1 d . . .
N1 N 0.38558(9) 0.8555(2) 0.20071(10) 0.0591(7) Uani 1 1 d . . .
N2 N 0.40286(9) 1.0498(2) 0.22523(10) 0.0601(7) Uani 1 1 d . . .
N3 N 0.44733(8) 0.9322(2) 0.18174(10) 0.0513(7) Uani 1 1 d . . .
N4 N 0.51121(8) 1.0025(2) 0.16039(10) 0.0521(7) Uani 1 1 d . . .
N5 N 0.53175(9) 1.1993(3) 0.17539(11) 0.0642(8) Uani 1 1 d . . .
N6 N 0.57038(9) 1.0659(2) 0.13165(10) 0.0603(7) Uani 1 1 d . . .
N7 N 0.38031(9) 0.7601(2) 0.08449(11) 0.0562(7) Uani 1 1 d . . .
N8 N 0.37876(10) 0.7817(3) -0.00770(12) 0.0749(9) Uani 1 1 d . . .
N9 N 0.44329(8) 0.8148(2) 0.06150(10) 0.0509(7) Uani 1 1 d . . .
N10 N 0.51158(8) 0.8585(2) 0.04425(10) 0.0532(7) Uani 1 1 d . . .
N11 N 0.52499(9) 0.8261(3) -0.04112(12) 0.0676(8) Uani 1 1 d . . .
N12 N 0.57934(10) 0.9074(3) 0.02924(11) 0.0718(8) Uani 1 1 d . . .
N13 N 0.39786(11) 0.5659(3) 0.17477(12) 0.0725(8) Uani 1 1 d . . .
N14 N 0.46201(10) 0.4437(3) 0.19210(12) 0.0784(9) Uani 1 1 d . . .
N15 N 0.46610(9) 0.6393(2) 0.17068(10) 0.0576(7) Uani 1 1 d . . .
N16 N 0.53311(10) 0.7147(2) 0.16213(11) 0.0624(8) Uani 1 1 d . . .
N17 N 0.59993(12) 0.6053(3) 0.18744(14) 0.0911(11) Uani 1 1 d . . .
N18 N 0.59587(9) 0.7894(3) 0.14702(11) 0.0658(8) Uani 1 1 d . . .
C1 C 0.34886(12) 0.8626(3) 0.21934(14) 0.0710(10) Uani 1 1 d . . .
H1A H 0.3302 0.7990 0.2168 0.085 Uiso 1 1 calc R . .
C2 C 0.33751(12) 0.9604(4) 0.24217(14) 0.0752(11) Uani 1 1 d . . .
H2B H 0.3119 0.9643 0.2558 0.090 Uiso 1 1 calc R . .
C3 C 0.36563(12) 1.0530(3) 0.24411(13) 0.0702(10) Uani 1 1 d . . .
H3A H 0.3584 1.1210 0.2592 0.084 Uiso 1 1 calc R . .
C4 C 0.41077(11) 0.9497(3) 0.20448(12) 0.0517(8) Uani 1 1 d . . .
C5 C 0.47680(11) 1.0134(3) 0.18247(12) 0.0520(8) Uani 1 1 d . . .
H5B H 0.4732 1.0821 0.1994 0.062 Uiso 1 1 calc R . .
C6 C 0.53840(11) 1.0959(3) 0.15691(13) 0.0543(9) Uani 1 1 d . . .
C7 C 0.56080(14) 1.2795(3) 0.16623(15) 0.0788(11) Uani 1 1 d . . .
H7A H 0.5580 1.3539 0.1782 0.095 Uiso 1 1 calc R . .
C8 C 0.59464(14) 1.2567(4) 0.13982(17) 0.0841(12) Uani 1 1 d . . .
H8B H 0.6142 1.3140 0.1341 0.101 Uiso 1 1 calc R . .
C9 C 0.59816(12) 1.1483(4) 0.12284(14) 0.0749(11) Uani 1 1 d . . .
H9A H 0.6203 1.1306 0.1047 0.090 Uiso 1 1 calc R . .
C10 C 0.33886(13) 0.7239(3) 0.07377(16) 0.0734(11) Uani 1 1 d . . .
H10A H 0.3253 0.7043 0.1014 0.088 Uiso 1 1 calc R . .
C11 C 0.31517(13) 0.7144(4) 0.02275(19) 0.0907(13) Uani 1 1 d . . .
H11B H 0.2858 0.6886 0.0151 0.109 Uiso 1 1 calc R . .
C12 C 0.33678(13) 0.7449(4) -0.01656(16) 0.0884(13) Uani 1 1 d . . .
H12B H 0.3211 0.7395 -0.0514 0.106 Uiso 1 1 calc R . .
C13 C 0.39924(11) 0.7856(3) 0.04329(15) 0.0559(9) Uani 1 1 d . . .
C14 C 0.46944(11) 0.8296(3) 0.02757(13) 0.0539(8) Uani 1 1 d . . .
H14B H 0.4580 0.8195 -0.0084 0.065 Uiso 1 1 calc R . .
C15 C 0.53931(11) 0.8650(3) 0.00798(15) 0.0570(9) Uani 1 1 d . . .
C16 C 0.55487(14) 0.8316(3) -0.07151(15) 0.0798(11) Uani 1 1 d . . .
H16A H 0.5471 0.8041 -0.1059 0.096 Uiso 1 1 calc R . .
C17 C 0.59669(14) 0.8764(4) -0.05394(19) 0.0920(13) Uani 1 1 d . . .
H17B H 0.6168 0.8810 -0.0761 0.110 Uiso 1 1 calc R . .
C18 C 0.60792(13) 0.9143(4) -0.00276(19) 0.0886(13) Uani 1 1 d . . .
H18A H 0.6361 0.9454 0.0099 0.106 Uiso 1 1 calc R . .
C19 C 0.37323(14) 0.4765(4) 0.18209(16) 0.0900(12) Uani 1 1 d . . .
H19A H 0.3427 0.4872 0.1790 0.108 Uiso 1 1 calc R . .
C20 C 0.39068(17) 0.3684(4) 0.19407(17) 0.0960(14) Uani 1 1 d . . .
H20A H 0.3729 0.3060 0.1983 0.115 Uiso 1 1 calc R . .
C21 C 0.43519(18) 0.3585(4) 0.19929(16) 0.0924(14) Uani 1 1 d . . .
H21A H 0.4480 0.2869 0.2086 0.111 Uiso 1 1 calc R . .
C22 C 0.44099(14) 0.5444(3) 0.18016(12) 0.0594(9) Uani 1 1 d . . .
C23 C 0.50958(13) 0.6303(3) 0.17505(13) 0.0627(9) Uani 1 1 d . . .
H23A H 0.5238 0.5621 0.1876 0.075 Uiso 1 1 calc R . .
C24 C 0.57814(13) 0.6983(4) 0.16668(14) 0.0671(10) Uani 1 1 d . . .
C25 C 0.64288(18) 0.6053(5) 0.18793(19) 0.1078(16) Uani 1 1 d . . .
H25A H 0.6595 0.5413 0.2017 0.129 Uiso 1 1 calc R . .
C26 C 0.66451(15) 0.6945(5) 0.16930(19) 0.1020(16) Uani 1 1 d . . .
H26A H 0.6951 0.6920 0.1710 0.122 Uiso 1 1 calc R . .
C27 C 0.63929(13) 0.7878(4) 0.14797(15) 0.0831(12) Uani 1 1 d . . .
H27A H 0.6526 0.8493 0.1343 0.100 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N10 Zn1 N4 118.44(10) . . ?
N10 Zn1 N18 114.91(11) . . ?
N4 Zn1 N18 126.63(10) . . ?
N10 Zn1 N6 112.05(10) . . ?
N4 Zn1 N6 61.75(10) . . ?
N18 Zn1 N6 99.55(11) . . ?
N10 Zn1 N16 105.51(10) . . ?
N4 Zn1 N16 102.60(10) . . ?
N18 Zn1 N16 60.68(11) . . ?
N6 Zn1 N16 142.34(9) . . ?
N15 Zn2 N3 122.66(11) . . ?
N15 Zn2 N7 116.26(11) . . ?
N3 Zn2 N7 121.07(10) . . ?
N15 Zn2 N9 106.24(10) . . ?
N3 Zn2 N9 101.54(10) . . ?
N7 Zn2 N9 61.04(10) . . ?
N15 Zn2 N1 118.00(10) . . ?
N3 Zn2 N1 60.52(10) . . ?
N7 Zn2 N1 91.93(10) . . ?
N9 Zn2 N1 135.24(9) . . ?
I3 I1 I2 177.914(12) . . ?
C1 N1 C4 116.7(3) . . ?
C1 N1 Zn2 155.1(2) . . ?
C4 N1 Zn2 86.5(2) . . ?
C4 N2 C3 114.7(3) . . ?
C5 N3 C4 120.5(3) . . ?
C5 N3 Zn2 137.6(2) . . ?
C4 N3 Zn2 101.3(2) . . ?
C5 N4 C6 120.4(3) . . ?
C5 N4 Zn1 140.7(2) . . ?
C6 N4 Zn1 98.6(2) . . ?
C6 N5 C7 113.9(3) . . ?
C9 N6 C6 117.3(3) . . ?
C9 N6 Zn1 152.6(3) . . ?
C6 N6 Zn1 89.5(2) . . ?
C10 N7 C13 117.6(3) . . ?
C10 N7 Zn2 140.1(3) . . ?
C13 N7 Zn2 101.9(2) . . ?
C12 N8 C13 114.5(3) . . ?
C14 N9 C13 119.7(3) . . ?
C14 N9 Zn2 151.6(2) . . ?
C13 N9 Zn2 87.2(2) . . ?
C14 N10 C15 119.3(3) . . ?
C14 N10 Zn1 124.2(2) . . ?
C15 N10 Zn1 116.5(2) . . ?
C16 N11 C15 114.8(3) . . ?
C15 N12 C18 115.9(3) . . ?
C19 N13 C22 115.2(3) . . ?
C21 N14 C22 113.8(3) . . ?
C23 N15 C22 120.5(3) . . ?
C23 N15 Zn2 123.4(2) . . ?
C22 N15 Zn2 115.9(2) . . ?
C23 N16 C24 118.3(3) . . ?
C23 N16 Zn1 152.1(2) . . ?
C24 N16 Zn1 88.1(2) . . ?
C25 N17 C24 115.0(4) . . ?
C27 N18 C24 118.0(3) . . ?
C27 N18 Zn1 140.6(3) . . ?
C24 N18 Zn1 101.2(2) . . ?
N1 C1 C2 122.0(3) . . ?
C1 C2 C3 117.0(3) . . ?
N2 C3 C2 122.9(3) . . ?
N2 C4 N1 126.7(3) . . ?
N2 C4 N3 122.3(3) . . ?
N1 C4 N3 110.9(3) . . ?
N3 C5 N4 123.0(3) . . ?
N5 C6 N6 126.8(3) . . ?
N5 C6 N4 123.1(3) . . ?
N6 C6 N4 110.0(3) . . ?
N5 C7 C8 123.3(4) . . ?
C9 C8 C7 117.5(4) . . ?
N6 C9 C8 121.2(4) . . ?
N7 C10 C11 121.4(4) . . ?
C10 C11 C12 117.0(3) . . ?
N8 C12 C11 123.9(4) . . ?
N8 C13 N7 125.6(3) . . ?
N8 C13 N9 124.5(3) . . ?
N7 C13 N9 109.8(3) . . ?
N10 C14 N9 120.5(3) . . ?
N12 C15 N11 127.5(3) . . ?
N12 C15 N10 112.5(3) . . ?
N11 C15 N10 120.0(3) . . ?
N11 C16 C17 122.4(4) . . ?
C16 C17 C18 117.9(4) . . ?
N12 C18 C17 121.4(4) . . ?
N13 C19 C20 123.0(4) . . ?
C21 C20 C19 116.0(4) . . ?
N14 C21 C20 124.6(4) . . ?
N13 C22 N14 127.6(3) . . ?
N13 C22 N15 114.1(3) . . ?
N14 C22 N15 118.3(4) . . ?
N16 C23 N15 121.6(3) . . ?
N17 C24 N18 126.1(4) . . ?
N17 C24 N16 124.0(4) . . ?
N18 C24 N16 109.9(3) . . ?
N17 C25 C26 123.7(4) . . ?
C25 C26 C27 117.6(4) . . ?
N18 C27 C26 119.6(4) . . ?
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 N10 1.967(3) . ?
Zn1 N4 2.045(3) . ?
Zn1 N18 2.053(3) . ?
Zn1 N6 2.283(3) . ?
Zn1 N16 2.323(3) . ?
Zn2 N15 1.948(3) . ?
Zn2 N3 2.016(3) . ?
Zn2 N7 2.025(3) . ?
Zn2 N9 2.340(3) . ?
Zn2 N1 2.387(3) . ?
I1 I3 2.8949(5) . ?
I1 I2 2.9191(5) . ?
N1 C1 1.320(4) . ?
N1 C4 1.332(4) . ?
N2 C4 1.326(4) . ?
N2 C3 1.336(4) . ?
N3 C5 1.305(4) . ?
N3 C4 1.389(4) . ?
N4 C5 1.310(3) . ?
N4 C6 1.384(4) . ?
N5 C6 1.326(4) . ?
N5 C7 1.346(4) . ?
N6 C9 1.334(4) . ?
N6 C6 1.337(4) . ?
N7 C10 1.312(4) . ?
N7 C13 1.353(4) . ?
N8 C12 1.330(4) . ?
N8 C13 1.337(4) . ?
N9 C14 1.322(4) . ?
N9 C13 1.376(4) . ?
N10 C14 1.317(4) . ?
N10 C15 1.398(4) . ?
N11 C16 1.332(4) . ?
N11 C15 1.334(4) . ?
N12 C15 1.329(4) . ?
N12 C18 1.332(4) . ?
N13 C19 1.323(4) . ?
N13 C22 1.325(4) . ?
N14 C21 1.327(5) . ?
N14 C22 1.341(4) . ?
N15 C23 1.319(4) . ?
N15 C22 1.397(4) . ?
N16 C23 1.305(4) . ?
N16 C24 1.375(4) . ?
N17 C25 1.315(5) . ?
N17 C24 1.324(4) . ?
N18 C27 1.328(4) . ?
N18 C24 1.340(4) . ?
C1 C2 1.361(5) . ?
C2 C3 1.375(5) . ?
C7 C8 1.386(5) . ?
C8 C9 1.347(5) . ?
C10 C11 1.371(5) . ?
C11 C12 1.376(5) . ?
C16 C17 1.370(5) . ?
C17 C18 1.370(5) . ?
C19 C20 1.375(5) . ?
C20 C21 1.349(5) . ?
C25 C26 1.373(6) . ?
C26 C27 1.378(6) . ?
