#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179562 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/31/4503121.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_4503121
loop_
_publ_author_name
'Zeng, Qingdao'
'Li, Min'
'Wu, Dongxia'
'Lei, Shengbin'
'Liu, Caiming'
'Piao, Lingyu'
'Yang, Yanlian'
'An, Shiyan'
'Wang, Chen'
_publ_section_title
;
 Organic−Inorganic Hybrid Aligned by the Ligand−Ligand
 Hydrogen Bonds by Using Pyridyl-Substituted Oxalamides as the Building
 Blocks
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              869
_journal_paper_doi               10.1021/cg070506u
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C28 H28 Hg I2 N8 O4'
_chemical_formula_weight         994.97
_chemical_name_systematic
; 
 ? 
;
_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                96.95(3)
_cell_angle_beta                 101.49(3)
_cell_angle_gamma                104.74(3)
_cell_formula_units_Z            2
_cell_length_a                   10.149(2)
_cell_length_b                   10.699(2)
_cell_length_c                   15.714(3)
_cell_measurement_reflns_used    13247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.20
_cell_volume                     1590.3(6)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku raxis Rapid IP'
_diffrn_measurement_method       'ω Oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13247
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    6.827
_exptl_absorpt_correction_T_max  0.6356
_exptl_absorpt_correction_T_min  0.0744
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Abscor
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1299P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                4768
_reflns_number_total             7000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070506u-file003.cif
_cod_data_source_block           q
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1590.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Hg1 Hg -0.02900(4) 0.68648(4) 0.63189(3) 0.05647(17) Uani 0.7675(15) 1 d P . .
Hg1' Hg -0.52811(13) 0.68811(14) 0.63253(9) 0.0543(6) Uani 0.2325(15) 1 d P . .
I1 I 0.19453(6) 0.64195(7) 0.58922(5) 0.0750(2) Uani 1 1 d . . .
I2 I -0.30343(6) 0.65060(7) 0.58719(4) 0.0698(2) Uani 1 1 d . . .
O1 O 0.4871(5) 0.8276(6) 0.9750(4) 0.0532(13) Uani 1 1 d . . .
O2 O 0.2974(5) 0.9337(6) 1.1189(4) 0.0520(13) Uani 1 1 d . . .
O3 O 0.1985(5) 1.0592(6) 0.8810(4) 0.0527(13) Uani 1 1 d . . .
O4 O 0.0127(4) 1.1757(6) 1.0226(3) 0.0497(12) Uani 1 1 d . . .
N1 N -0.0154(7) 0.5897(7) 0.7767(5) 0.0560(15) Uani 1 1 d . . .
N2 N 0.2533(5) 0.8045(6) 0.9526(4) 0.0445(13) Uani 1 1 d . . .
H2A H 0.1890 0.8196 0.9772 0.053 Uiso 1 1 calc R . .
N3 N 0.5282(6) 0.9485(6) 1.1453(4) 0.0446(13) Uani 1 1 d . . .
H3A H 0.5933 0.9244 1.1262 0.053 Uiso 1 1 calc R . .
N5 N 0.0611(7) 0.9464(8) 0.6575(5) 0.0678(19) Uani 1 1 d . . .
N6 N -0.0304(5) 1.0499(6) 0.8549(4) 0.0443(13) Uani 1 1 d . . .
H6A H -0.0944 1.0768 0.8735 0.053 Uiso 1 1 calc R . .
N7 N 0.2452(6) 1.1956(7) 1.0466(4) 0.0503(15) Uani 1 1 d . . .
H7A H 0.3094 1.1776 1.0232 0.060 Uiso 1 1 calc R . .
C25 C 0.3942(10) 1.4728(9) 1.0902(7) 0.062(2) Uani 1 1 d . . .
H25A H 0.3154 1.4549 1.0437 0.074 Uiso 1 1 calc R . .
C1 C -0.1265(9) 0.4810(9) 0.7660(7) 0.066(2) Uani 1 1 d . . .
H1A H -0.2048 0.4667 0.7198 0.080 Uiso 1 1 calc R . .
C2 C -0.1249(11) 0.3919(9) 0.8223(7) 0.071(2) Uani 1 1 d . . .
H2B H -0.2000 0.3168 0.8133 0.085 Uiso 1 1 calc R . .
C3 C -0.0122(11) 0.4155(9) 0.8908(7) 0.068(2) Uani 1 1 d . . .
H3B H -0.0105 0.3563 0.9295 0.082 Uiso 1 1 calc R . .
C4 C 0.1006(9) 0.5261(9) 0.9043(6) 0.060(2) Uani 1 1 d . . .
H4A H 0.1788 0.5414 0.9508 0.071 Uiso 1 1 calc R . .
C5 C 0.0940(7) 0.6119(8) 0.8475(5) 0.0473(16) Uani 1 1 d . . .
C6 C 0.2113(7) 0.7378(8) 0.8607(5) 0.0510(17) Uani 1 1 d . . .
H6B H 0.2913 0.7177 0.8435 0.061 Uiso 1 1 calc R . .
H6C H 0.1802 0.7954 0.8232 0.061 Uiso 1 1 calc R . .
C7 C 0.3836(6) 0.8432(7) 1.0001(5) 0.0406(14) Uani 1 1 d . . .
C8 C 0.3984(6) 0.9134(7) 1.0935(5) 0.0420(15) Uani 1 1 d . . .
C9 C 0.5613(8) 1.0263(8) 1.2329(5) 0.0529(17) Uani 1 1 d . . .
H9A H 0.5300 1.1043 1.2291 0.063 Uiso 1 1 calc R . .
H9B H 0.6623 1.0545 1.2559 0.063 Uiso 1 1 calc R . .
C10 C 0.4948(7) 0.9528(10) 1.2956(5) 0.059(2) Uani 1 1 d . . .
C11 C 0.5087(11) 0.8313(10) 1.3026(7) 0.079(3) Uani 1 1 d . A .
H11A H 0.5615 0.7998 1.2631 0.095 Uiso 1 1 d . . .
C12 C 0.465(2) 0.757(2) 1.3546(13) 0.107(6) Uiso 0.7675(15) 1 d P A 1
H12A H 0.4807 0.6765 1.3595 0.128 Uiso 0.7675(15) 1 calc PR A 1
C13 C 0.387(2) 0.817(2) 1.4037(17) 0.119(7) Uiso 0.7675(15) 1 d P A 1
H13A H 0.3447 0.7659 1.4400 0.143 Uiso 0.7675(15) 1 calc PR A 1
C14 C 0.368(2) 0.928(3) 1.4060(15) 0.114(6) Uiso 0.7675(15) 1 d P A 1
H14A H 0.3165 0.9547 1.4441 0.137 Uiso 0.7675(15) 1 calc PR A 1
N4 N 0.4274(12) 1.0227(12) 1.3454(8) 0.108(3) Uiso 1 1 d . A 1
C12' C 0.427(3) 0.790(3) 1.3779(19) 0.032(5) Uiso 0.2325(15) 1 d P A 2
H12B H 0.4249 0.7096 1.3953 0.039 Uiso 0.2325(15) 1 calc PR A 2
C13' C 0.362(2) 0.869(3) 1.4164(16) 0.023(4) Uiso 0.2325(15) 1 d P A 2
H13B H 0.3092 0.8356 1.4551 0.027 Uiso 0.2325(15) 1 calc PR A 2
C14' C 0.368(2) 1.000(3) 1.4014(16) 0.027(5) Uiso 0.2325(15) 1 d P A 2
C15 C 0.1269(10) 0.9908(13) 0.5990(7) 0.080(3) Uani 1 1 d . . .
H15A H 0.1658 0.9359 0.5679 0.096 Uiso 1 1 calc R . .
C16 C 0.1406(12) 1.1155(15) 0.5820(7) 0.089(4) Uani 1 1 d . . .
H16A H 0.1887 1.1438 0.5401 0.106 Uiso 1 1 calc R . .
C17 C 0.0856(13) 1.1966(13) 0.6251(8) 0.095(4) Uani 1 1 d . . .
H17A H 0.0945 1.2814 0.6141 0.114 Uiso 1 1 calc R . .
C18 C 0.0113(11) 1.1478(10) 0.6896(7) 0.078(3) Uani 1 1 d . . .
H18A H -0.0313 1.1997 0.7201 0.094 Uiso 1 1 calc R . .
C19 C 0.0055(7) 1.0255(8) 0.7044(5) 0.0506(17) Uani 1 1 d . . .
C20 C -0.0667(7) 0.9675(8) 0.7682(5) 0.0512(17) Uani 1 1 d . . .
H20A H -0.1670 0.9471 0.7444 0.061 Uiso 1 1 calc R . .
H20B H -0.0454 0.8854 0.7750 0.061 Uiso 1 1 calc R . .
C21 C 0.0979(6) 1.0848(6) 0.9061(4) 0.0381(13) Uani 1 1 d . . .
C22 C 0.1151(6) 1.1568(7) 0.9985(5) 0.0427(15) Uani 1 1 d . . .
C23 C 0.2861(7) 1.2669(9) 1.1365(5) 0.0569(19) Uani 1 1 d . . .
H23A H 0.3161 1.2114 1.1763 0.068 Uiso 1 1 calc R . .
H23B H 0.2059 1.2890 1.1521 0.068 Uiso 1 1 calc R . .
C24 C 0.4030(7) 1.3904(8) 1.1477(5) 0.0484(17) Uani 1 1 d . . .
N8 N 0.5194(8) 1.4170(8) 1.2187(6) 0.078(2) Uani 1 1 d . . .
C28 C 0.6252(11) 1.5269(12) 1.2237(9) 0.091(3) Uani 1 1 d . . .
H28A H 0.7065 1.5445 1.2682 0.109 Uiso 1 1 calc R . .
C27 C 0.6182(12) 1.6116(11) 1.1676(10) 0.090(3) Uani 1 1 d . . .
H27A H 0.6909 1.6880 1.1743 0.108 Uiso 1 1 calc R . .
C26 C 0.5018(15) 1.5820(10) 1.1012(8) 0.085(3) Uani 1 1 d . . .
H26A H 0.4957 1.6392 1.0614 0.102 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'
O O 0.0106 0.0060 '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'
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_3
N1 Hg1 I1 98.98(16) .
N1 Hg1 I2 98.39(15) .
I1 Hg1 I2 148.13(3) .
N1 Hg1 N5 114.3(2) .
I1 Hg1 N5 96.80(15) .
I2 Hg1 N5 100.12(16) .
I2 Hg1' I1 147.55(6) 1_455
Hg1 I1 Hg1' 147.55(4) 1_655
Hg1' I2 Hg1 147.98(4) .
C5 N1 C1 118.0(8) .
C5 N1 Hg1 129.9(5) .
C1 N1 Hg1 110.2(6) .
C7 N2 C6 124.0(6) .
C8 N3 C9 121.2(6) .
C15 N5 C19 119.8(9) .
C15 N5 Hg1 113.5(7) .
C19 N5 Hg1 123.0(5) .
C21 N6 C20 122.0(6) .
C22 N7 C23 123.7(6) .
C24 C25 C26 118.6(10) .
N1 C1 C2 121.4(9) .
C3 C2 C1 118.8(8) .
C2 C3 C4 121.1(9) .
C5 C4 C3 118.1(8) .
N1 C5 C4 122.5(7) .
N1 C5 C6 116.7(7) .
C4 C5 C6 120.8(7) .
N2 C6 C5 111.0(6) .
O1 C7 N2 125.9(7) .
O1 C7 C8 121.0(6) .
N2 C7 C8 113.1(5) .
O2 C8 N3 123.1(7) .
O2 C8 C7 122.0(6) .
N3 C8 C7 114.9(5) .
N3 C9 C10 112.8(7) .
C11 C10 N4 126.3(10) .
C11 C10 C9 119.3(8) .
N4 C10 C9 114.3(9) .
C12 C11 C10 127.9(15) .
C12 C11 C12' 24.6(13) .
C10 C11 C12' 103.3(14) .
C11 C12 C13 109.5(19) .
C14 C13 C12 130(2) .
C13 C14 N4 121(2) .
C10 N4 C14 105.2(12) .
C13' C12' C11 122(2) .
C12' C13' C14' 125(2) .
N5 C15 C16 122.2(11) .
C17 C16 C15 120.5(10) .
C16 C17 C18 117.7(12) .
C19 C18 C17 118.3(12) .
C18 C19 N5 121.5(8) .
C18 C19 C20 122.5(8) .
N5 C19 C20 116.0(8) .
N6 C20 C19 114.8(6) .
O3 C21 N6 122.7(7) .
O3 C21 C22 121.7(6) .
N6 C21 C22 115.6(5) .
O4 C22 N7 125.6(7) .
O4 C22 C21 120.2(6) .
N7 C22 C21 114.2(5) .
N7 C23 C24 111.3(7) .
C25 C24 N8 121.4(8) .
C25 C24 C23 120.0(8) .
N8 C24 C23 118.6(8) .
C28 N8 C24 116.4(10) .
N8 C28 C27 123.3(11) .
C28 C27 C26 117.6(10) .
C25 C26 C27 122.6(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.605(7) .
Hg1 I1 2.6272(9) .
Hg1 I2 2.6475(9) .
Hg1 N5 2.650(8) .
Hg1' I2 2.6292(15) .
Hg1' I1 2.6607(15) 1_455
I1 Hg1' 2.6607(15) 1_655
O1 C7 1.236(7) .
O2 C8 1.229(7) .
O3 C21 1.245(7) .
O4 C22 1.228(7) .
N1 C5 1.356(10) .
N1 C1 1.365(10) .
N2 C7 1.316(8) .
N2 C6 1.459(9) .
N3 C8 1.336(8) .
N3 C9 1.449(10) .
N5 C15 1.305(12) .
N5 C19 1.355(11) .
N6 C21 1.320(8) .
N6 C20 1.454(10) .
N7 C22 1.316(8) .
N7 C23 1.449(10) .
C25 C24 1.342(12) .
C25 C26 1.346(15) .
C1 C2 1.377(14) .
C2 C3 1.352(15) .
C3 C4 1.382(13) .
C4 C5 1.359(11) .
C5 C6 1.514(11) .
C7 C8 1.526(10) .
C9 C10 1.492(12) .
C10 C11 1.358(14) .
C10 N4 1.404(14) .
C11 C12 1.27(2) .
C11 C12' 1.62(3) .
C12 C13 1.41(3) .
C13 C14 1.25(3) .
C14 N4 1.57(3) .
C12' C13' 1.36(4) .
C13' C14' 1.44(4) .
C15 C16 1.371(17) .
C16 C17 1.333(19) .
C17 C18 1.450(16) .
C18 C19 1.344(13) .
C19 C20 1.463(11) .
C21 C22 1.515(10) .
C23 C24 1.499(11) .
C24 N8 1.395(11) .
N8 C28 1.357(14) .
C28 C27 1.343(17) .
C27 C26 1.350(17) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O4 0.86 2.06 2.859(6) 154.0 2_577
N3 H3A O3 0.86 2.10 2.904(7) 155.0 2_677
N6 H6A O2 0.86 2.06 2.866(6) 155.0 2_577
N7 H7A O1 0.86 2.07 2.873(7) 154.0 2_677
