#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179554 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502301.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_4502301
loop_
_publ_author_name
'Liu, Ying'
'Yan, Peng-Fei'
'Yu, Ying-Hui'
'Hou, Guang-Feng'
'Gao, Jin-Sheng'
'Lu, Jack Y.'
_publ_section_title
;
 Syntheses, Structures, and Characterizations of a Series of Polymers
 Constructed by Two V-Shape Dipyridine-Containing Ligands
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1559
_journal_paper_doi               10.1021/cg900942e
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C18 H16 Cl2 Hg N2 O2, 2(H2 O)'
_chemical_formula_sum            'C18 H20 Cl2 Hg N2 O4'
_chemical_formula_weight         599.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.040(3)
_cell_length_b                   8.8214(18)
_cell_length_c                   16.590(3)
_cell_measurement_reflns_used    11198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.12
_cell_volume                     1863.6(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13327
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.574
_exptl_absorpt_correction_T_max  0.3235
_exptl_absorpt_correction_T_min  0.2789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0503
_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)+(0.0997P)²+22.9456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                2480
_reflns_number_total             3237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900942e_si_001.cif
_cod_data_source_block           complex_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_cell_volume        1863.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4502301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C -0.3164(11) 0.8861(16) 0.7310(9) 0.079(4) Uani 1 1 d .
H1 H -0.3842 0.8622 0.7031 0.095 Uiso 1 1 calc R
C2 C -0.2948(12) 1.0303(16) 0.7517(9) 0.078(4) Uani 1 1 d .
H2 H -0.3467 1.1041 0.7393 0.094 Uiso 1 1 calc R
C3 C -0.1943(12) 1.0680(17) 0.7917(9) 0.082(4) Uani 1 1 d .
H3 H -0.1769 1.1673 0.8079 0.099 Uiso 1 1 calc R
C4 C -0.1192(10) 0.9529(14) 0.8072(8) 0.066(3) Uani 1 1 d .
H4 H -0.0497 0.9767 0.8307 0.079 Uiso 1 1 calc R
C5 C -0.1460(9) 0.8087(13) 0.7886(6) 0.057(3) Uani 1 1 d .
C6 C -0.0692(8) 0.6808(13) 0.8074(7) 0.058(3) Uani 1 1 d .
H6A H -0.0534 0.6416 0.7568 0.070 Uiso 1 1 calc R
H6B H -0.0043 0.7154 0.8429 0.070 Uiso 1 1 calc R
C7 C -0.0542(10) 0.4498(12) 0.8895(7) 0.060(3) Uani 1 1 d .
C8 C -0.1090(12) 0.3535(15) 0.9323(8) 0.074(4) Uani 1 1 d .
H8 H -0.1798 0.3678 0.9316 0.089 Uiso 1 1 calc R
C9 C -0.0536(13) 0.2386(15) 0.9747(8) 0.080(4) Uani 1 1 d .
H9 H -0.0882 0.1723 1.0034 0.096 Uiso 1 1 calc R
C10 C 0.0539(11) 0.2140(14) 0.9776(7) 0.072(3) Uani 1 1 d .
H10 H 0.0901 0.1332 1.0067 0.086 Uiso 1 1 calc R
C11 C 0.1019(10) 0.3146(13) 0.9357(6) 0.061(3) Uani 1 1 d .
C12 C 0.0487(10) 0.4309(12) 0.8877(7) 0.059(3) Uani 1 1 d .
H12 H 0.0820 0.4928 0.8559 0.071 Uiso 1 1 calc R
C13 C 0.2688(10) 0.2024(17) 0.9927(8) 0.076(4) Uani 1 1 d .
H13A H 0.2443 0.0993 0.9810 0.091 Uiso 1 1 calc R
H13B H 0.2616 0.2283 1.0481 0.091 Uiso 1 1 calc R
C14 C 0.3824(11) 0.2158(14) 0.9864(8) 0.073(3) Uani 1 1 d .
C15 C 0.4553(15) 0.289(2) 1.0470(10) 0.107(6) Uani 1 1 d .
H15 H 0.4350 0.3351 1.0915 0.129 Uiso 1 1 calc R
C16 C 0.5604(18) 0.292(2) 1.0397(15) 0.131(8) Uani 1 1 d .
H16 H 0.6114 0.3414 1.0788 0.157 Uiso 1 1 calc R
C17 C 0.5854(12) 0.222(2) 0.9741(13) 0.113(7) Uani 1 1 d .
H17 H 0.6551 0.2207 0.9690 0.135 Uiso 1 1 calc R
C18 C 0.5128(10) 0.1537(18) 0.9166(9) 0.084(4) Uani 1 1 d .
H18 H 0.5328 0.1083 0.8718 0.101 Uiso 1 1 calc R
Cl1 Cl -0.4142(3) 0.4389(5) 0.7766(3) 0.0979(12) Uani 1 1 d .
Cl2 Cl -0.1749(3) 0.3789(4) 0.6449(2) 0.0806(9) Uani 1 1 d .
Hg1 Hg -0.29372(3) 0.53356(5) 0.69853(3) 0.0580(2) Uani 1 1 d .
N1 N -0.2458(7) 0.7730(10) 0.7480(5) 0.054(2) Uani 1 1 d .
N2 N 0.4114(8) 0.1491(11) 0.9219(6) 0.065(2) Uani 1 1 d .
O1 O -0.1167(6) 0.5657(9) 0.8479(5) 0.066(2) Uani 1 1 d .
O2 O 0.2093(7) 0.3032(11) 0.9348(5) 0.075(2) Uani 1 1 d .
O3 O 0.2940(6) 0.4664(10) 0.9615(5) 0.066(2) Uani 1 1 d .
O4 O 0.7056(6) 0.9677(9) 0.8719(5) 0.064(2) Uani 1 1 d .
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'
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_3
C2 C1 N1 123.9(13) .
C2 C1 H1 118.1 .
N1 C1 H1 118.1 .
C1 C2 C3 118.8(14) .
C1 C2 H2 120.6 .
C3 C2 H2 120.6 .
C2 C3 C4 118.1(13) .
C2 C3 H3 121.0 .
C4 C3 H3 121.0 .
C5 C4 C3 120.7(12) .
C5 C4 H4 119.6 .
C3 C4 H4 119.6 .
C4 C5 N1 120.5(11) .
C4 C5 C6 122.6(11) .
N1 C5 C6 116.9(10) .
O1 C6 C5 107.1(9) .
O1 C6 H6A 110.3 .
C5 C6 H6A 110.3 .
O1 C6 H6B 110.3 .
C5 C6 H6B 110.3 .
H6A C6 H6B 108.6 .
C12 C7 O1 123.7(10) .
C12 C7 C8 123.4(12) .
O1 C7 C8 112.8(11) .
C9 C8 C7 116.5(13) .
C9 C8 H8 121.8 .
C7 C8 H8 121.8 .
C8 C9 C10 123.4(12) .
C8 C9 H9 118.3 .
C10 C9 H9 118.3 .
C11 C10 C9 116.5(11) .
C11 C10 H10 121.8 .
C9 C10 H10 121.8 .
C10 C11 C12 123.1(12) .
C10 C11 O2 121.8(11) .
C12 C11 O2 115.0(10) .
C7 C12 C11 116.9(11) .
C7 C12 H12 121.5 .
C11 C12 H12 121.5 .
O2 C13 C14 107.9(10) .
O2 C13 H13A 110.1 .
C14 C13 H13A 110.1 .
O2 C13 H13B 110.1 .
C14 C13 H13B 110.1 .
H13A C13 H13B 108.4 .
N2 C14 C15 121.0(15) .
N2 C14 C13 118.0(11) .
C15 C14 C13 121.0(14) .
C14 C15 C16 118.5(18) .
C14 C15 H15 120.8 .
C16 C15 H15 120.8 .
C17 C16 C15 118.1(18) .
C17 C16 H16 121.0 .
C15 C16 H16 121.0 .
C18 C17 C16 121.7(18) .
C18 C17 H17 119.2 .
C16 C17 H17 119.2 .
C17 C18 N2 121.5(17) .
C17 C18 H18 119.2 .
N2 C18 H18 119.2 .
N1 Hg1 Cl2 120.7(2) .
N1 Hg1 Cl1 106.7(2) .
Cl2 Hg1 Cl1 124.03(15) .
N1 Hg1 N2 89.0(3) 2_556
Cl2 Hg1 N2 106.0(3) 2_556
Cl1 Hg1 N2 102.5(3) 2_556
C1 N1 C5 117.9(10) .
C1 N1 Hg1 119.0(8) .
C5 N1 Hg1 122.9(7) .
C14 N2 C18 119.3(12) .
C14 N2 Hg1 126.4(8) 2_546
C18 N2 Hg1 114.1(9) 2_546
C7 O1 C6 119.1(9) .
C11 O2 C13 116.2(9) .
C11 O2 O3 119.8(8) .
C13 O2 O3 96.7(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.33(2) .
C1 N1 1.345(16) .
C1 H1 0.9300 .
C2 C3 1.376(19) .
C2 H2 0.9300 .
C3 C4 1.395(19) .
C3 H3 0.9300 .
C4 C5 1.338(16) .
C4 H4 0.9300 .
C5 N1 1.368(14) .
C5 C6 1.497(16) .
C6 O1 1.431(13) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C12 1.358(17) .
C7 O1 1.394(14) .
C7 C8 1.398(16) .
C8 C9 1.351(19) .
C8 H8 0.9300 .
C9 C10 1.41(2) .
C9 H9 0.9300 .
C10 C11 1.361(17) .
C10 H10 0.9300 .
C11 C12 1.389(16) .
C11 O2 1.407(14) .
C12 H12 0.9300 .
C13 O2 1.412(14) .
C13 C14 1.512(19) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N2 1.344(16) .
C14 C15 1.39(2) .
C15 C16 1.40(3) .
C15 H15 0.9300 .
C16 C17 1.35(3) .
C16 H16 0.9300 .
C17 C18 1.33(2) .
C17 H17 0.9300 .
C18 N2 1.344(16) .
C18 H18 0.9300 .
Cl1 Hg1 2.390(4) .
Cl2 Hg1 2.377(3) .
Hg1 N1 2.303(9) .
Hg1 N2 2.464(10) 2_556
N2 Hg1 2.464(10) 2_546
O2 O3 1.811(12) .
