#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:58:13 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/48/7124898.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_7124898
loop_
_publ_author_name
'Sun, Yan-Qiong'
'Wan, Fang'
'Li, Xin-Xiong'
'Lin, Jian'
'Wu, Tao'
'Zheng, Shou-Tian'
'Bu, Xianhui'
_publ_section_title
;
 A lanthanide complex for metal encapsulations and anion exchanges.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10125
_journal_page_last               10128
_journal_paper_doi               10.1039/c6cc05404h
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C26 H20 Cl4 Hg2 N2 O5'
_chemical_formula_weight         983.42
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.951(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.250(3)
_cell_length_b                   12.1502(17)
_cell_length_c                   13.984(4)
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.07
_cell_volume                     2854.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5921
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    11.160
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0331
_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)+(0.0695P)²+7.8199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                2157
_reflns_number_total             2534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc05404h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2854.0(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7124898
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Hg1 Hg 0.458004(17) 0.11461(3) 0.06832(3) 0.05735(18) Uani 1 1 d .
Cl1 Cl 0.54939(13) -0.03554(17) 0.15803(18) 0.0629(5) Uani 1 1 d .
Cl2 Cl 0.31779(13) 0.12053(18) -0.0344(2) 0.0692(6) Uani 1 1 d .
O1 O 0.5918(3) 0.3115(5) 0.1992(4) 0.0628(14) Uani 1 1 d .
O2 O 0.5000 0.2135(5) 0.2500 0.0478(15) Uani 1 2 d S
O3 O 0.5002(3) 0.2635(4) 0.0169(5) 0.0591(13) Uani 1 1 d .
N1 N 0.7534(3) 0.6565(4) 0.2660(4) 0.0375(11) Uani 1 1 d .
C1 C 0.5586(4) 0.3193(5) 0.0925(6) 0.0418(15) Uani 1 1 d .
C2 C 0.7506(4) 0.7301(5) 0.4503(5) 0.0342(13) Uani 1 1 d .
C3 C 0.6913(5) 0.7118(8) 0.2475(6) 0.061(2) Uani 1 1 d .
H3 H 0.6487 0.7246 0.1721 0.073 Uiso 1 1 calc R
C4 C 0.8149(4) 0.6343(6) 0.3744(6) 0.0473(16) Uani 1 1 d .
H4 H 0.8579 0.5937 0.3866 0.057 Uiso 1 1 calc R
C5 C 0.8147(4) 0.6708(6) 0.4657(6) 0.0501(17) Uani 1 1 d .
H5 H 0.8581 0.6559 0.5400 0.060 Uiso 1 1 calc R
C6 C 0.6879(5) 0.7512(7) 0.3373(6) 0.0568(19) Uani 1 1 d .
H6 H 0.6441 0.7915 0.3223 0.068 Uiso 1 1 calc R
C7 C 0.5901(4) 0.4018(5) 0.0478(6) 0.0387(14) Uani 1 1 d .
C8 C 0.7565(5) 0.6162(6) 0.1682(6) 0.0469(17) Uani 1 1 d .
H8A H 0.8047 0.5733 0.1979 0.056 Uiso 1 1 calc R
H8B H 0.7585 0.6786 0.1266 0.056 Uiso 1 1 calc R
C9 C 0.6510(4) 0.5562(7) -0.0309(6) 0.0472(16) Uani 1 1 d .
H9 H 0.6703 0.6083 -0.0581 0.057 Uiso 1 1 calc R
C10 C 0.5884(5) 0.4883(8) -0.1071(6) 0.061(2) Uani 1 1 d .
H10 H 0.5663 0.4951 -0.1857 0.073 Uiso 1 1 calc R
C11 C 0.5583(5) 0.4121(7) -0.0705(6) 0.0551(18) Uani 1 1 d .
H11 H 0.5166 0.3668 -0.1235 0.066 Uiso 1 1 calc R
C12 C 0.6846(3) 0.5458(5) 0.0862(5) 0.0366(13) Uani 1 1 d .
C13 C 0.6552(4) 0.4691(5) 0.1254(5) 0.0369(13) Uani 1 1 d .
H13 H 0.6787 0.4615 0.2042 0.044 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'
Cl Cl 0.1484 0.1585 '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_3
O3 Hg1 Cl2 108.58(16) .
O3 Hg1 Cl1 116.95(16) .
Cl2 Hg1 Cl1 131.07(8) .
O3 Hg1 O2 87.98(18) .
Cl2 Hg1 O2 102.45(7) .
Cl1 Hg1 O2 96.27(12) .
Hg1 O2 Hg1 122.4(3) 2_655
C1 O3 Hg1 120.3(5) .
C3 N1 C4 120.3(6) .
C3 N1 C8 120.9(6) .
C4 N1 C8 118.8(6) .
O1 C1 O3 126.1(6) .
O1 C1 C7 118.5(6) .
O3 C1 C7 115.5(6) .
C6 C2 C5 116.9(6) .
C6 C2 C2 121.5(7) 7_666
C5 C2 C2 121.7(7) 7_666
N1 C3 C6 121.6(7) .
N1 C4 C5 120.5(7) .
C4 C5 C2 121.1(6) .
C3 C6 C2 119.5(7) .
C11 C7 C13 118.1(6) .
C11 C7 C1 121.8(6) .
C13 C7 C1 120.0(6) .
N1 C8 C12 111.4(5) .
C12 C9 C10 119.3(6) .
C11 C10 C9 121.9(6) .
C10 C11 C7 119.8(7) .
C13 C12 C9 119.9(6) .
C13 C12 C8 121.8(6) .
C9 C12 C8 118.2(6) .
C12 C13 C7 120.9(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 O3 2.282(5) .
Hg1 Cl2 2.361(2) .
Hg1 Cl1 2.394(2) .
Hg1 O2 2.491(3) .
O1 C1 1.252(8) .
O2 Hg1 2.491(3) 2_655
O3 C1 1.257(8) .
N1 C3 1.317(10) .
N1 C4 1.346(9) .
N1 C8 1.487(8) .
C1 C7 1.500(10) .
C2 C6 1.390(10) .
C2 C5 1.392(9) .
C2 C2 1.485(12) 7_666
C3 C6 1.381(11) .
C4 C5 1.354(10) .
C7 C11 1.406(10) .
C7 C13 1.409(9) .
C8 C12 1.518(9) .
C9 C12 1.384(9) .
C9 C10 1.384(11) .
C10 C11 1.356(12) .
C12 C13 1.373(9) .
