#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/22/4502299.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_4502299
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 H18 Hg N4 O9, 2(C9 H8 N O)'
_chemical_formula_sum            'C36 H34 Hg N6 O11'
_chemical_formula_weight         927.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   28.494(6)
_cell_length_b                   17.351(4)
_cell_length_c                   7.1330(14)
_cell_measurement_reflns_used    17921
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.09
_cell_volume                     3526.6(13)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21980
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.436
_exptl_absorpt_correction_T_max  0.5158
_exptl_absorpt_correction_T_min  0.4546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0202P)²+4.4624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                2483
_reflns_number_total             3198
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg900942e_si_001.cif
_cod_data_source_block           complex_3
_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 2.4.2 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_cell_volume        3526.6(12)
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_database_code               4502299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
C1 C 0.07287(15) 0.6092(2) 0.8966(5) 0.0448(10) Uani 1 1 d . . 1
H1 H 0.0903 0.6487 0.9505 0.054 Uiso 1 1 calc R . 1
C2 C 0.08910(15) 0.5347(2) 0.9140(5) 0.0436(10) Uani 1 1 d . . 1
H2 H 0.1173 0.5249 0.9752 0.052 Uiso 1 1 calc R . 1
C3 C 0.06321(14) 0.4749(2) 0.8400(5) 0.0360(9) Uani 1 1 d . . 1
C4 C 0.02143(13) 0.4934(2) 0.7524(6) 0.0450(9) Uani 1 1 d . . 1
H3 H 0.0025 0.4545 0.7045 0.054 Uiso 1 1 calc R . 1
C5 C 0.00780(13) 0.5693(2) 0.7357(6) 0.0425(9) Uani 1 1 d . . 1
H4 H -0.0200 0.5807 0.6736 0.051 Uiso 1 1 calc R . 1
C6 C 0.07838(14) 0.3927(2) 0.8510(6) 0.0436(10) Uani 1 1 d . . 1
H5 H 0.0593 0.3654 0.9420 0.052 Uiso 1 1 calc R . 1
H6 H 0.0744 0.3681 0.7300 0.052 Uiso 1 1 calc R . 1
C7 C 0.14716(14) 0.3184(2) 0.9168(5) 0.0383(9) Uani 1 1 d . . 1
C8 C 0.1226(2) 0.2500 0.9022(7) 0.0392(13) Uani 1 2 d S . 1
H7 H 0.0903 0.2500 0.8831 0.047 Uiso 1 2 calc SR . 1
C9 C 0.2184(2) 0.2500 0.9583(8) 0.0466(15) Uani 1 2 d S . 1
H8 H 0.2508 0.2500 0.9755 0.056 Uiso 1 2 calc SR . 1
C10 C 0.19507(14) 0.3191(2) 0.9459(5) 0.0437(10) Uani 1 1 d . . 1
H9 H 0.2112 0.3655 0.9568 0.052 Uiso 1 1 calc R . 1
C11 C 0.18035(18) 0.9022(3) 0.5935(7) 0.0628(13) Uani 1 1 d . . 1
H10 H 0.1962 0.8646 0.6615 0.075 Uiso 1 1 calc R . 1
C12 C 0.20117(17) 0.9731(3) 0.5747(6) 0.0575(12) Uani 1 1 d . . 1
H11 H 0.2301 0.9828 0.6299 0.069 Uiso 1 1 calc R . 1
C13 C 0.17862(14) 1.0300(2) 0.4725(5) 0.0417(10) Uani 1 1 d . . 1
C14 C 0.13550(15) 1.0112(3) 0.3952(6) 0.0511(11) Uani 1 1 d . . 1
H12 H 0.1189 1.0473 0.3252 0.061 Uiso 1 1 calc R . 1
C15 C 0.11752(16) 0.9388(3) 0.4231(6) 0.0573(12) Uani 1 1 d . . 1
H13 H 0.0885 0.9273 0.3702 0.069 Uiso 1 1 calc R . 1
C16 C 0.19713(15) 1.1101(2) 0.4532(6) 0.0493(11) Uani 1 1 d . . 1
H14 H 0.1924 1.1282 0.3260 0.059 Uiso 1 1 calc R . 1
H15 H 0.1804 1.1443 0.5375 0.059 Uiso 1 1 calc R . 1
C17 C 0.26591(14) 1.1815(2) 0.5276(6) 0.0430(10) Uani 1 1 d . . 1
C18 C 0.2435(2) 1.2500 0.4820(8) 0.0450(14) Uani 1 2 d S . 1
H16 H 0.2145 1.2500 0.4227 0.054 Uiso 1 2 calc SR . 1
C19 C 0.3316(2) 1.2500 0.6442(10) 0.0590(17) Uani 1 2 d S . 1
H17 H 0.3614 1.2500 0.6974 0.071 Uiso 1 2 calc SR . 1
C20 C 0.31023(15) 1.1811(3) 0.6062(6) 0.0552(12) Uani 1 1 d . . 1
H18 H 0.3253 1.1348 0.6327 0.066 Uiso 1 1 calc R . 1
Hg1 Hg 0.019077(7) 0.7500 0.74082(3) 0.03922(8) Uani 1 2 d S . 1
N1 N 0.03355(11) 0.62725(17) 0.8065(4) 0.0372(7) Uani 1 1 d . . 1
N2 N 0.13895(14) 0.8841(2) 0.5207(6) 0.0590(10) Uani 1 1 d . . 1
N3 N 0.0182(2) 0.7500 0.3013(7) 0.0515(13) Uani 1 2 d S . 1
N4 N -0.08547(18) 0.7500 0.6542(8) 0.0508(13) Uani 1 2 d S . 1
O1 O 0.12615(10) 0.38996(15) 0.9050(4) 0.0502(7) Uani 1 1 d . . 1
O2 O 0.24586(10) 1.11073(17) 0.4969(5) 0.0564(8) Uani 1 1 d . . 1
O3 O 0.0118(3) 0.8060(7) 0.4093(13) 0.068(3) Uani 0.60 1 d PU . 1
O4 O 0.0283(5) 0.7500 0.137(2) 0.112(5) Uani 0.60 2 d SPU . 1
O5 O -0.0680(8) 0.6872(12) 0.6534(19) 0.093(5) Uani 0.50 1 d PU . 1
O6 O -0.1244(2) 0.7500 0.5910(9) 0.107(2) Uani 1 2 d S . 1
O7 O 0.10424(15) 0.7500 0.6701(6) 0.0600(12) Uani 1 2 d S . 1
H19 H 0.1139 0.7866 0.6007 0.090 Uiso 1 1 d R . 1
O3' O 0.0280(5) 0.8148(9) 0.359(2) 0.063(4) Uani 0.40 1 d PU A 2
O4' O 0.0045(5) 0.7500 0.137(2) 0.054(4) Uani 0.40 2 d SPU B 2
O5' O -0.0634(7) 0.6949(10) 0.7203(18) 0.079(4) Uani 0.50 1 d PU C 2
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'
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
N1 C1 C2 123.2(4) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.4(4) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 117.4(3) . .
C2 C3 C6 123.0(4) . .
C4 C3 C6 119.7(3) . .
C5 C4 C3 120.2(3) . .
C5 C4 H3 119.9 . .
C3 C4 H3 119.9 . .
N1 C5 C4 121.9(4) . .
N1 C5 H4 119.0 . .
C4 C5 H4 119.0 . .
O1 C6 C3 109.0(3) . .
O1 C6 H5 109.9 . .
C3 C6 H5 109.9 . .
O1 C6 H6 109.9 . .
C3 C6 H6 109.9 . .
H5 C6 H6 108.3 . .
C10 C7 O1 115.4(3) . .
C10 C7 C8 121.3(4) . .
O1 C7 C8 123.2(4) . .
C7 C8 C7 118.4(5) 7_565 .
C7 C8 H7 120.8 7_565 .
C7 C8 H7 120.8 . .
C10 C9 C10 121.5(6) 7_565 .
C10 C9 H8 119.3 7_565 .
C10 C9 H8 119.3 . .
C9 C10 C7 118.7(4) . .
C9 C10 H9 120.6 . .
C7 C10 H9 120.6 . .
N2 C11 C12 123.9(4) . .
N2 C11 H10 118.0 . .
C12 C11 H10 118.0 . .
C11 C12 C13 119.3(4) . .
C11 C12 H11 120.3 . .
C13 C12 H11 120.3 . .
C12 C13 C14 116.9(4) . .
C12 C13 C16 123.3(4) . .
C14 C13 C16 119.7(4) . .
C15 C14 C13 119.3(4) . .
C15 C14 H12 120.4 . .
C13 C14 H12 120.4 . .
N2 C15 C14 124.0(4) . .
N2 C15 H13 118.0 . .
C14 C15 H13 118.0 . .
O2 C16 C13 109.4(3) . .
O2 C16 H14 109.8 . .
C13 C16 H14 109.8 . .
O2 C16 H15 109.8 . .
C13 C16 H15 109.8 . .
H14 C16 H15 108.2 . .
O2 C17 C20 116.2(4) . .
O2 C17 C18 122.5(4) . .
C20 C17 C18 121.3(4) . .
C17 C18 C17 117.9(6) 7_585 .
C17 C18 H16 121.0 7_585 .
C17 C18 H16 121.0 . .
C20 C19 C20 121.8(6) . 7_585
C20 C19 H17 119.1 . .
C20 C19 H17 119.1 7_585 .
C19 C20 C17 118.8(5) . .
C19 C20 H18 120.6 . .
C17 C20 H18 120.6 . .
N1 Hg1 N1 147.34(16) . 7_575
N1 Hg1 O7 82.01(9) . .
N1 Hg1 O7 82.01(9) 7_575 .
N1 Hg1 O3 81.1(3) . 7_575
N1 Hg1 O3 125.0(3) 7_575 7_575
O7 Hg1 O3 83.8(2) . 7_575
N1 Hg1 O3 125.0(3) . .
N1 Hg1 O3 81.1(3) 7_575 .
O7 Hg1 O3 83.8(2) . .
O3 Hg1 O3 44.5(5) 7_575 .
N1 Hg1 O5 80.6(4) . .
N1 Hg1 O5 126.1(4) 7_575 .
O7 Hg1 O5 145.9(4) . .
O3 Hg1 O5 64.7(4) 7_575 .
O3 Hg1 O5 82.5(4) . .
C1 N1 C5 117.7(3) . .
C1 N1 Hg1 119.0(3) . .
C5 N1 Hg1 122.5(3) . .
C15 N2 C11 116.5(4) . .
O4 N3 O3 129.1(5) . .
O4 N3 O3 129.1(5) . 7_575
O3 N3 O3 101.7(10) . 7_575
O5 N4 O5 131(2) . 7_575
O5 N4 O6 112.5(10) . .
O5 N4 O6 112.5(10) 7_575 .
C7 O1 C6 117.6(3) . .
C17 O2 C16 116.7(3) . .
N3 O3 Hg1 105.1(6) . .
N4 O5 Hg1 90.8(11) . .
Hg1 O7 H19 115.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.329(5) .
C1 C2 1.378(5) .
C1 H1 0.9300 .
C2 C3 1.378(5) .
C2 H2 0.9300 .
C3 C4 1.382(5) .
C3 C6 1.493(5) .
C4 C5 1.377(5) .
C4 H3 0.9300 .
C5 N1 1.344(5) .
C5 H4 0.9300 .
C6 O1 1.415(4) .
C6 H5 0.9700 .
C6 H6 0.9700 .
C7 C10 1.381(5) .
C7 O1 1.381(4) .
C7 C8 1.382(5) .
C8 C7 1.382(5) 7_565
C8 H7 0.9300 .
C9 C10 1.375(5) 7_565
C9 C10 1.375(5) .
C9 H8 0.9300 .
C10 H9 0.9300 .
C11 N2 1.327(6) .
C11 C12 1.372(6) .
C11 H10 0.9300 .
C12 C13 1.385(6) .
C12 H11 0.9300 .
C13 C14 1.386(6) .
C13 C16 1.493(5) .
C14 C15 1.371(6) .
C14 H12 0.9300 .
C15 N2 1.326(6) .
C15 H13 0.9300 .
C16 O2 1.423(5) .
C16 H14 0.9700 .
C16 H15 0.9700 .
C17 O2 1.371(5) .
C17 C20 1.382(6) .
C17 C18 1.388(5) .
C18 C17 1.388(5) 7_585
C18 H16 0.9300 .
C19 C20 1.369(5) .
C19 C20 1.369(5) 7_585
C19 H17 0.9300 .
C20 H18 0.9300 .
Hg1 N1 2.219(3) .
Hg1 N1 2.219(3) 7_575
Hg1 O7 2.479(4) .
Hg1 O3 2.565(10) 7_575
Hg1 O3 2.565(10) .
Hg1 O5 2.78(2) .
N3 O4 1.206(15) .
N3 O3 1.253(11) .
N3 O3 1.253(11) 7_575
N4 O5 1.20(2) .
N4 O5 1.20(2) 7_575
N4 O6 1.198(7) .
O7 H19 0.8505 .
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
O7 H19 N2 0.85 1.92 2.744(4) 161.7
