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#$Date: 2019-12-26 21:28:12 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/17/2311796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311796
loop_
_publ_author_name
'Truong, Khai Nghi'
'Merkens, Carina'
'Englert, Ulli'
_publ_section_title
;
 3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides
 and a versatile linker for complex materials.
;
_journal_coeditor_code           BM5094SUP1
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              981
_journal_page_last               991
_journal_paper_doi               10.1107/S2052520617011118
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C20 H22 Br2 Hg N2 O4'
_chemical_formula_sum            'C20 H22 Br2 Hg N2 O4'
_chemical_formula_weight         714.80
_chemical_name_common            2b
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 126.9460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.6909(15)
_cell_length_b                   6.5248(4)
_cell_length_c                   16.0700(9)
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.53
_cell_volume                     2236.7(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16192
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         30.789
_diffrn_reflns_theta_min         2.535
_exptl_absorpt_coefficient_mu    10.482
_exptl_absorpt_correction_T_max  0.5274
_exptl_absorpt_correction_T_min  0.2688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0195P)²+0.8744P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3121
_reflns_number_total             3296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bm5094sup1.cif
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311796
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.269
_shelx_estimated_absorpt_t_max   0.527
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Hg1 Hg 0.5000 -0.09885(2) 0.7500 0.01415(4) Uani 1 2 d S T P
Br1 Br 0.54016(2) -0.23349(4) 0.65486(2) 0.02086(6) Uani 1 1 d . . .
O1 O 0.29282(10) 0.8850(3) 0.29413(15) 0.0215(4) Uani 1 1 d . . .
O2 O 0.21572(8) 0.8077(3) 0.32646(14) 0.0212(4) Uani 1 1 d D . .
H2O H 0.2625(17) 0.887(5) 0.297(3) 0.032 Uiso 1 1 d D U .
N1 N 0.43243(10) 0.1602(3) 0.62897(16) 0.0156(4) Uani 1 1 d . . .
C1 C 0.38662(12) 0.7014(4) 0.3676(2) 0.0213(5) Uani 1 1 d . . .
H1A H 0.3785 0.6000 0.3158 0.032 Uiso 1 1 calc R U .
H1B H 0.4199 0.6511 0.4376 0.032 Uiso 1 1 calc R U .
H1C H 0.3997 0.8309 0.3552 0.032 Uiso 1 1 calc R U .
C2 C 0.32829(12) 0.7353(4) 0.35891(19) 0.0159(5) Uani 1 1 d . . .
C3 C 0.30970(11) 0.6216(3) 0.40841(19) 0.0144(5) Uani 1 1 d . . .
C4 C 0.24846(11) 0.6574(4) 0.38243(19) 0.0160(5) Uani 1 1 d . . .
C5 C 0.22071(12) 0.5111(4) 0.4161(2) 0.0213(5) Uani 1 1 d . . .
H5A H 0.2409 0.5297 0.4905 0.032 Uiso 1 1 calc R U .
H5B H 0.2274 0.3702 0.4035 0.032 Uiso 1 1 calc R U .
H5C H 0.1756 0.5373 0.3764 0.032 Uiso 1 1 calc R U .
C6 C 0.35094(11) 0.4586(4) 0.48357(18) 0.0137(4) Uani 1 1 d . . .
C7 C 0.37045(11) 0.2921(4) 0.45512(19) 0.0166(5) Uani 1 1 d . . .
H7 H 0.3560 0.2768 0.3851 0.020 Uiso 1 1 calc R U .
C8 C 0.41109(12) 0.1496(4) 0.52966(19) 0.0173(5) Uani 1 1 d . . .
H8 H 0.4245 0.0386 0.5092 0.021 Uiso 1 1 calc R U .
C9 C 0.41338(12) 0.3184(4) 0.65705(19) 0.0174(5) Uani 1 1 d . . .
H9 H 0.4279 0.3275 0.7273 0.021 Uiso 1 1 calc R U .
C10 C 0.37325(11) 0.4691(4) 0.58726(19) 0.0156(5) Uani 1 1 d . . .
H10 H 0.3610 0.5792 0.6102 0.019 Uiso 1 1 calc R U .
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'
Br Br -0.2901 2.4595 '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'
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'
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 Hg1 N1 89.61(10) 2_656 .
N1 Hg1 Br1 110.90(5) 2_656 .
N1 Hg1 Br1 98.21(5) . .
N1 Hg1 Br1 98.21(5) 2_656 2_656
N1 Hg1 Br1 110.90(5) . 2_656
Br1 Hg1 Br1 138.781(14) . 2_656
C8 N1 C9 117.7(2) . .
C8 N1 Hg1 120.58(16) . .
C9 N1 Hg1 121.65(16) . .
O1 C2 C3 121.0(2) . .
O1 C2 C1 113.3(2) . .
C3 C2 C1 125.6(2) . .
C2 C3 C4 118.9(2) . .
C2 C3 C6 120.4(2) . .
C4 C3 C6 120.6(2) . .
O2 C4 C3 120.8(2) . .
O2 C4 C5 118.3(2) . .
C3 C4 C5 120.9(2) . .
C10 C6 C7 117.0(2) . .
C10 C6 C3 120.8(2) . .
C7 C6 C3 122.1(2) . .
C8 C7 C6 119.5(2) . .
N1 C8 C7 123.3(2) . .
N1 C9 C10 122.5(2) . .
C9 C10 C6 119.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.382(2) 2_656
Hg1 N1 2.382(2) .
Hg1 Br1 2.4958(3) .
Hg1 Br1 2.4958(3) 2_656
O1 C2 1.323(3) .
O2 C4 1.260(3) .
N1 C8 1.335(3) .
N1 C9 1.343(3) .
C1 C2 1.493(4) .
C2 C3 1.380(3) .
C3 C4 1.442(3) .
C3 C6 1.484(3) .
C4 C5 1.495(4) .
C6 C10 1.394(3) .
C6 C7 1.395(3) .
C7 C8 1.383(3) .
C9 C10 1.388(3) .
