#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501565.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_4501565
loop_
_publ_author_name
'Yang, Jin'
'Wu, Biao'
'Zhuge, Fuyu'
'Liang, Jianjun'
'Jia, Chuandong'
'Wang, Yao-Yu'
'Tang, Ning'
'Yang, Xiao-Juan'
'Shi, Qi-Zhen'
_publ_section_title
;
 Coordination Networks from Zero-Dimensional Metallomacrocycle,
 One-Dimensional Chain to Two-Dimensional Sheet Based on a Ditopic
 Diiminopyridine Ligand and Group 12 Metals
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2331
_journal_paper_doi               10.1021/cg100093n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C87 H100 Cl2 Hg2 I4 N10'
_chemical_formula_weight         2265.45
_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                106.475(10)
_cell_angle_beta                 100.111(10)
_cell_angle_gamma                91.359(11)
_cell_formula_units_Z            1
_cell_length_a                   8.671(6)
_cell_length_b                   17.105(11)
_cell_length_c                   17.134(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2392(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12248
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    4.596
_exptl_absorpt_correction_T_max  0.7700
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.780
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8306
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0515
_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)+(0.0711P)²+8.0728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                7024
_reflns_number_total             8306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100093n_si_002.cif
_cod_data_source_block           HgI2L
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501565
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
Hg1 Hg 0.98101(4) -0.227250(18) 0.419142(17) 0.05054(13) Uani 1 1 d .
I1 I 0.76554(9) -0.23961(4) 0.50383(5) 0.0890(3) Uani 1 1 d .
I2 I 1.01470(12) -0.24656(5) 0.26958(4) 0.0964(3) Uani 1 1 d .
N1 N 1.1190(8) -0.1011(4) 0.5053(3) 0.0455(14) Uani 1 1 d .
N2 N 0.9478(7) 0.0891(4) 0.9397(3) 0.0393(13) Uani 1 1 d .
N3 N 0.7554(6) 0.2297(3) 1.0701(3) 0.0336(11) Uani 1 1 d .
N4 N 0.5850(6) 0.3294(3) 1.2352(3) 0.0347(12) Uani 1 1 d .
N5 N 0.1938(8) 0.7034(4) 1.4681(4) 0.0507(16) Uani 1 1 d .
C1 C 1.0847(8) -0.0733(4) 0.5799(4) 0.0405(15) Uani 1 1 d .
H1 H 1.0157 -0.1056 0.5959 0.049 Uiso 1 1 calc R
C2 C 1.1446(8) -0.0002(4) 0.6345(4) 0.0347(14) Uani 1 1 d .
C3 C 1.2463(9) 0.0457(5) 0.6109(4) 0.0462(17) Uani 1 1 d .
H3 H 1.2903 0.0962 0.6461 0.055 Uiso 1 1 calc R
C4 C 1.2823(11) 0.0159(5) 0.5343(5) 0.057(2) Uani 1 1 d .
H4 H 1.3537 0.0458 0.5172 0.068 Uiso 1 1 calc R
C5 C 1.2167(10) -0.0553(5) 0.4838(5) 0.0506(19) Uani 1 1 d .
H5 H 1.2410 -0.0734 0.4311 0.061 Uiso 1 1 calc R
C6 C 1.0936(8) 0.0245(4) 0.7142(4) 0.0346(14) Uani 1 1 d .
C7 C 1.1936(8) 0.0700(4) 0.7852(4) 0.0401(15) Uani 1 1 d .
H7 H 1.2952 0.0857 0.7820 0.048 Uiso 1 1 calc R
C8 C 1.1480(8) 0.0924(4) 0.8597(4) 0.0427(16) Uani 1 1 d .
C9 C 0.9954(8) 0.0708(4) 0.8621(4) 0.0376(15) Uani 1 1 d .
C10 C 0.8937(8) 0.0255(4) 0.7936(4) 0.0397(15) Uani 1 1 d .
C11 C 0.9459(8) 0.0031(4) 0.7199(4) 0.0397(15) Uani 1 1 d .
H11 H 0.8776 -0.0278 0.6724 0.048 Uiso 1 1 calc R
C12 C 1.2592(10) 0.1397(7) 0.9364(5) 0.073(3) Uani 1 1 d .
H12 H 1.2034 0.1477 0.9827 0.088 Uiso 1 1 calc R
C13 C 1.3964(17) 0.0921(10) 0.9534(10) 0.135(6) Uani 1 1 d .
H13A H 1.4019 0.0836 1.0068 0.202 Uiso 1 1 calc R
H13B H 1.4912 0.1218 0.9527 0.202 Uiso 1 1 calc R
H13C H 1.3844 0.0401 0.9116 0.202 Uiso 1 1 calc R
C14 C 1.310(3) 0.2154(9) 0.9345(12) 0.189(11) Uani 1 1 d .
H14A H 1.3553 0.2481 0.9897 0.283 Uiso 1 1 calc R
H14B H 1.2221 0.2413 0.9128 0.283 Uiso 1 1 calc R
H14C H 1.3868 0.2099 0.8998 0.283 Uiso 1 1 calc R
C15 C 0.7319(9) -0.0023(6) 0.7976(5) 0.064(2) Uani 1 1 d U
H15 H 0.7006 0.0383 0.8440 0.076 Uiso 1 1 calc R
C16 C 0.7283(16) -0.0779(9) 0.8162(11) 0.124(5) Uani 1 1 d U
H16A H 0.7532 -0.1203 0.7710 0.186 Uiso 1 1 calc R
H16B H 0.6252 -0.0907 0.8247 0.186 Uiso 1 1 calc R
H16C H 0.8039 -0.0739 0.8656 0.186 Uiso 1 1 calc R
C17 C 0.6138(12) -0.0050(11) 0.7222(8) 0.119(5) Uani 1 1 d U
H17A H 0.6257 -0.0520 0.6778 0.179 Uiso 1 1 calc R
H17B H 0.6296 0.0437 0.7064 0.179 Uiso 1 1 calc R
H17C H 0.5100 -0.0083 0.7340 0.179 Uiso 1 1 calc R
C18 C 0.8405(13) 0.2135(6) 0.9220(5) 0.071(3) Uani 1 1 d .
H18A H 0.8669 0.1958 0.8679 0.107 Uiso 1 1 calc R
H18B H 0.8995 0.2643 0.9533 0.107 Uiso 1 1 calc R
H18C H 0.7302 0.2210 0.9167 0.107 Uiso 1 1 calc R
C19 C 0.8781(8) 0.1521(4) 0.9645(4) 0.0386(15) Uani 1 1 d .
C20 C 0.8277(7) 0.1631(4) 1.0447(4) 0.0350(14) Uani 1 1 d .
C21 C 0.8541(9) 0.1080(4) 1.0869(4) 0.0428(16) Uani 1 1 d .
H21 H 0.9069 0.0620 1.0670 0.051 Uiso 1 1 calc R
C22 C 0.8021(11) 0.1210(5) 1.1590(5) 0.055(2) Uani 1 1 d .
H22 H 0.8176 0.0837 1.1894 0.066 Uiso 1 1 calc R
C23 C 0.7276(9) 0.1887(4) 1.1861(4) 0.0446(17) Uani 1 1 d .
H23 H 0.6904 0.1986 1.2354 0.054 Uiso 1 1 calc R
C24 C 0.7074(7) 0.2422(4) 1.1410(4) 0.0334(14) Uani 1 1 d .
C25 C 0.6321(7) 0.3183(4) 1.1688(4) 0.0345(14) Uani 1 1 d .
C26 C 0.6265(11) 0.3760(5) 1.1192(5) 0.058(2) Uani 1 1 d .
H26A H 0.5639 0.4198 1.1405 0.086 Uiso 1 1 calc R
H26B H 0.5808 0.3480 1.0625 0.086 Uiso 1 1 calc R
H26C H 0.7311 0.3978 1.1223 0.086 Uiso 1 1 calc R
C27 C 0.5276(7) 0.4020(4) 1.2766(4) 0.0345(14) Uani 1 1 d .
C28 C 0.6312(7) 0.4651(4) 1.3257(4) 0.0375(15) Uani 1 1 d .
C29 C 0.5768(8) 0.5295(4) 1.3777(4) 0.0404(15) Uani 1 1 d .
H29 H 0.6473 0.5722 1.4122 0.049 Uiso 1 1 calc R
C30 C 0.4208(8) 0.5326(4) 1.3799(4) 0.0367(14) Uani 1 1 d .
C31 C 0.3207(8) 0.4697(5) 1.3296(4) 0.0461(17) Uani 1 1 d .
H31 H 0.2139 0.4717 1.3305 0.055 Uiso 1 1 calc R
C32 C 0.3707(8) 0.4031(4) 1.2774(4) 0.0439(17) Uani 1 1 d .
C33 C 0.8027(8) 0.4659(5) 1.3250(5) 0.0495(18) Uani 1 1 d .
H33 H 0.8230 0.4138 1.2875 0.059 Uiso 1 1 calc R
C34 C 0.8529(12) 0.5340(7) 1.2925(8) 0.086(3) Uani 1 1 d .
H34A H 0.8533 0.5857 1.3335 0.130 Uiso 1 1 calc R
H34B H 0.7807 0.5331 1.2428 0.130 Uiso 1 1 calc R
H34C H 0.9566 0.5265 1.2805 0.130 Uiso 1 1 calc R
C35 C 0.8939(11) 0.4739(10) 1.4067(6) 0.098(4) Uani 1 1 d .
H35A H 0.8859 0.5274 1.4429 0.147 Uiso 1 1 calc R
H35B H 1.0020 0.4663 1.4029 0.147 Uiso 1 1 calc R
H35C H 0.8542 0.4333 1.4285 0.147 Uiso 1 1 calc R
C36 C 0.2578(9) 0.3344(6) 1.2243(6) 0.073(3) Uani 1 1 d .
H36 H 0.3186 0.2876 1.2048 0.088 Uiso 1 1 calc R
C37 C 0.173(3) 0.3523(13) 1.1529(10) 0.198(11) Uani 1 1 d .
H37A H 0.0841 0.3815 1.1669 0.296 Uiso 1 1 calc R
H37B H 0.1387 0.3023 1.1098 0.296 Uiso 1 1 calc R
H37C H 0.2409 0.3854 1.1340 0.296 Uiso 1 1 calc R
C38 C 0.1431(15) 0.3084(7) 1.2686(9) 0.102(4) Uani 1 1 d .
H38A H 0.0840 0.3537 1.2903 0.153 Uiso 1 1 calc R
H38B H 0.1981 0.2905 1.3134 0.153 Uiso 1 1 calc R
H38C H 0.0728 0.2643 1.2309 0.153 Uiso 1 1 calc R
C39 C 0.3692(8) 0.6021(4) 1.4404(4) 0.0377(15) Uani 1 1 d .
C40 C 0.4444(10) 0.6283(4) 1.5200(4) 0.0478(17) Uani 1 1 d .
H40 H 0.5306 0.6024 1.5383 0.057 Uiso 1 1 calc R
C41 C 0.3924(11) 0.6934(5) 1.5736(4) 0.056(2) Uani 1 1 d .
H41 H 0.4424 0.7127 1.6289 0.068 Uiso 1 1 calc R
C42 C 0.2687(11) 0.7280(5) 1.5446(5) 0.061(2) Uani 1 1 d .
H42 H 0.2337 0.7724 1.5809 0.074 Uiso 1 1 calc R
C43 C 0.2443(9) 0.6421(4) 1.4166(4) 0.0437(16) Uani 1 1 d .
H43 H 0.1929 0.6251 1.3615 0.052 Uiso 1 1 calc R
Cl1 Cl 0.515(2) 0.2308(16) 0.7377(16) 0.335(14) Uani 0.50 1 d PD
Cl2 Cl 0.560(5) 0.393(2) 0.835(2) 0.46(3) Uani 0.50 1 d P
C44 C 0.524(9) 0.335(2) 0.755(4) 0.29(5) Uani 0.50 1 d PD
H44A H 0.5999 0.3479 0.7245 0.347 Uiso 0.50 1 calc PR
H44B H 0.4225 0.3473 0.7289 0.347 Uiso 0.50 1 calc PR
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'
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'
Cl Cl 0.1484 0.1585 '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
N5 Hg1 N1 88.4(2) 1_644 .
N5 Hg1 I2 101.30(14) 1_644 .
N1 Hg1 I2 108.92(14) . .
N5 Hg1 I1 105.80(17) 1_644 .
N1 Hg1 I1 99.89(14) . .
I2 Hg1 I1 140.65(4) . .
C5 N1 C1 117.5(6) . .
C5 N1 Hg1 126.2(5) . .
C1 N1 Hg1 116.1(5) . .
C19 N2 C9 120.3(6) . .
C20 N3 C24 117.4(6) . .
C25 N4 C27 124.1(6) . .
C42 N5 C43 118.4(6) . .
C42 N5 Hg1 121.6(5) . 1_466
C43 N5 Hg1 119.9(5) . 1_466
N1 C1 C2 123.6(7) . .
C3 C2 C1 117.7(6) . .
C3 C2 C6 124.1(6) . .
C1 C2 C6 118.2(6) . .
C2 C3 C4 118.2(7) . .
C5 C4 C3 120.7(8) . .
N1 C5 C4 122.3(7) . .
C11 C6 C7 118.3(6) . .
C11 C6 C2 120.3(6) . .
C7 C6 C2 121.3(6) . .
C8 C7 C6 121.8(7) . .
C7 C8 C9 117.8(6) . .
C7 C8 C12 121.1(7) . .
C9 C8 C12 121.1(6) . .
C10 C9 C8 122.0(6) . .
C10 C9 N2 118.8(6) . .
C8 C9 N2 118.9(6) . .
C9 C10 C11 118.0(6) . .
C9 C10 C15 121.8(6) . .
C11 C10 C15 120.2(7) . .
C6 C11 C10 122.0(6) . .
C14 C12 C13 110.2(13) . .
C14 C12 C8 113.7(10) . .
C13 C12 C8 110.5(9) . .
C16 C15 C17 111.4(12) . .
C16 C15 C10 111.8(9) . .
C17 C15 C10 113.3(8) . .
N2 C19 C18 126.7(6) . .
N2 C19 C20 115.6(6) . .
C18 C19 C20 117.7(6) . .
N3 C20 C21 123.6(6) . .
N3 C20 C19 114.9(6) . .
C21 C20 C19 121.5(6) . .
C20 C21 C22 118.4(6) . .
C23 C22 C21 119.0(7) . .
C22 C23 C24 119.4(6) . .
N3 C24 C23 122.2(6) . .
N3 C24 C25 115.9(6) . .
C23 C24 C25 121.9(6) . .
N4 C25 C24 115.7(6) . .
N4 C25 C26 126.0(6) . .
C24 C25 C26 118.2(6) . .
C28 C27 C32 121.4(6) . .
C28 C27 N4 119.1(6) . .
C32 C27 N4 118.6(6) . .
C29 C28 C27 119.0(6) . .
C29 C28 C33 118.6(6) . .
C27 C28 C33 122.4(6) . .
C28 C29 C30 121.1(6) . .
C31 C30 C29 118.4(6) . .
C31 C30 C39 122.7(6) . .
C29 C30 C39 118.8(6) . .
C30 C31 C32 122.4(6) . .
C27 C32 C31 117.6(6) . .
C27 C32 C36 121.5(6) . .
C31 C32 C36 120.9(6) . .
C35 C33 C28 111.4(7) . .
C35 C33 C34 110.6(9) . .
C28 C33 C34 110.3(7) . .
C37 C36 C32 112.2(11) . .
C37 C36 C38 108.6(12) . .
C32 C36 C38 113.5(8) . .
C40 C39 C43 118.1(6) . .
C40 C39 C30 121.5(6) . .
C43 C39 C30 120.4(6) . .
C39 C40 C41 119.2(7) . .
C42 C41 C40 118.2(7) . .
N5 C42 C41 123.6(7) . .
N5 C43 C39 122.5(7) . .
Cl2 C44 Cl1 124(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N5 2.375(6) 1_644
Hg1 N1 2.391(6) .
Hg1 I2 2.5591(17) .
Hg1 I1 2.5977(14) .
N1 C5 1.308(10) .
N1 C1 1.320(8) .
N2 C19 1.254(8) .
N2 C9 1.413(8) .
N3 C20 1.314(8) .
N3 C24 1.315(8) .
N4 C25 1.242(8) .
N4 C27 1.395(8) .
N5 C42 1.302(10) .
N5 C43 1.304(8) .
N5 Hg1 2.375(6) 1_466
C1 C2 1.357(10) .
C2 C3 1.352(10) .
C2 C6 1.462(8) .
C3 C4 1.361(11) .
C4 C5 1.324(12) .
C6 C11 1.351(10) .
C6 C7 1.377(9) .
C7 C8 1.356(9) .
C8 C9 1.377(10) .
C8 C12 1.492(11) .
C9 C10 1.358(10) .
C10 C11 1.371(9) .
C10 C15 1.490(11) .
C12 C14 1.37(2) .
C12 C13 1.491(17) .
C15 C16 1.418(17) .
C15 C17 1.489(15) .
C18 C19 1.450(11) .
C19 C20 1.477(9) .
C20 C21 1.343(10) .
C21 C22 1.349(10) .
C22 C23 1.346(10) .
C23 C24 1.351(10) .
C24 C25 1.465(9) .
C25 C26 1.469(10) .
C27 C28 1.361(9) .
C27 C32 1.363(9) .
C28 C29 1.359(9) .
C28 C33 1.489(9) .
C29 C30 1.362(9) .
C30 C31 1.350(10) .
C30 C39 1.475(8) .
C31 C32 1.367(9) .
C32 C36 1.480(11) .
C33 C35 1.450(12) .
C33 C34 1.512(14) .
C36 C37 1.427(19) .
C36 C38 1.483(16) .
C39 C40 1.346(10) .
C39 C43 1.359(10) .
C40 C41 1.370(10) .
C41 C42 1.326(12) .
Cl1 C44 1.72(2) .
Cl2 C44 1.42(6) .
