#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:58:10 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244739 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239513.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_7239513
loop_
_publ_author_name
'Gong, Wei-tao'
'Gao, Bei'
'Zhao, Jian-zhang'
'Ning, Gui-ling'
_publ_section_title
;
 Rational design of a reusable chemodosimeter for the selective detection
 of Hg2+
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5501
_journal_paper_doi               10.1039/c3ta10412e
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C19 H18 Cl Hg N O3'
_chemical_formula_weight         544.38
_space_group_IT_number           135
_space_group_name_Hall           '-P 4c 2ab'
_space_group_name_H-M_alt        'P 42/m b c'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/m b c'
_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            8
_cell_length_a                   23.616(3)
_cell_length_b                   23.616(3)
_cell_length_c                   6.9313(15)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.13
_cell_measurement_theta_min      2.44
_cell_volume                     3865.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            20463
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    8.118
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1863
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0383P)²+9.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                1192
_reflns_number_total             1863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta10412e.txt
_cod_data_source_block           q1a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' 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.

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' 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        3865.6(10)
_cod_original_sg_symbol_H-M      P4(2)/mbc
_cod_database_code               7239513
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-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 0.09300(2) 1.007858(19) 0.0000 0.0867(3) Uani 1 2 d S
Cl1 Cl 0.02262(15) 1.07674(13) 0.0000 0.0964(12) Uani 1 2 d S
O1 O 0.2187(3) 0.8758(4) 0.0000 0.126(4) Uani 1 2 d S
O2 O 0.2977(5) 0.5822(4) 0.0000 0.179(6) Uani 1 2 d S
O3 O 0.1130(5) 0.6334(4) 0.0000 0.138(5) Uani 1 2 d S
N1 N 0.2063(6) 0.6072(5) 0.0000 0.134(5) Uani 1 2 d S
C1 C 0.1630(8) 0.9541(8) 0.0000 0.134(6) Uiso 1 2 d S
C2' C 0.1616(7) 0.9066(7) -0.084(2) 0.078(5) Uiso 0.50 1 d P
C3 C 0.1149(6) 0.8590(5) 0.0000 0.128(7) Uani 1 2 d S
C4 C 0.1532(6) 0.8057(5) 0.0000 0.101(5) Uani 1 2 d S
C5 C 0.2076(6) 0.8194(6) 0.0000 0.101(5) Uani 1 2 d S
C6 C 0.2523(5) 0.7794(6) 0.0000 0.091(4) Uani 1 2 d S
C7 C 0.2360(6) 0.7225(6) 0.0000 0.086(4) Uani 1 2 d S
C8 C 0.1795(6) 0.7079(5) 0.0000 0.097(5) Uani 1 2 d S
C9 C 0.1373(6) 0.7488(6) 0.0000 0.098(5) Uani 1 2 d S
H9A H 0.0993 0.7386 0.0000 0.118 Uiso 1 2 calc SR
C10 C 0.3094(6) 0.7932(6) 0.0000 0.105(5) Uani 1 2 d S
H10A H 0.3206 0.8309 0.0000 0.126 Uiso 1 2 calc SR
C11 C 0.3500(7) 0.7504(8) 0.0000 0.123(6) Uani 1 2 d S
H11A H 0.3883 0.7594 0.0000 0.148 Uiso 1 2 calc SR
C12 C 0.3329(7) 0.6944(7) 0.0000 0.118(6) Uani 1 2 d S
H12A H 0.3599 0.6657 0.0000 0.142 Uiso 1 2 calc SR
C13 C 0.2786(7) 0.6813(6) 0.0000 0.111(5) Uani 1 2 d S
C14 C 0.2629(9) 0.6211(7) 0.0000 0.143(7) Uani 1 2 d S
C15 C 0.1622(7) 0.6482(6) 0.0000 0.115(6) Uani 1 2 d S
C16 C 0.1880(10) 0.5432(9) 0.0000 0.198(14) Uani 1 2 d S
C17 C 0.1764(15) 0.5231(15) 0.147(6) 0.160(12) Uiso 0.50 1 d P
C18 C 0.1459(17) 0.4623(18) 0.074(8) 0.26(2) Uiso 0.50 1 d PD
C19 C 0.131(3) 0.458(3) 0.299(10) 0.49(4) Uiso 0.50 1 d PD
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'
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'
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
C1 Hg1 Cl1 173.1(5) . .
C5 O1 C2' 106.1(9) . .
C5 O1 C2' 106.1(9) . 10
C2' O1 C2' 41.5(12) . 10
C14 N1 C15 123.1(13) . .
C14 N1 C16 119.8(14) . .
C15 N1 C16 117.0(15) . .
C2' C1 C2' 54.7(17) . 10
C2' C1 Hg1 121.3(14) . .
C2' C1 Hg1 121.3(14) 10 .
C2' C2' C1 62.7(8) 10 .
C2' C2' O1 69.2(6) 10 .
C1 C2' O1 102.1(14) . .
C2' C2' C3 69.7(6) 10 .
C1 C2' C3 116.9(14) . .
O1 C2' C3 96.9(10) . .
C4 C3 C2' 99.3(10) . 10
C4 C3 C2' 99.3(10) . .
C2' C3 C2' 40.6(12) 10 .
C5 C4 C9 119.8(12) . .
C5 C4 C3 111.5(12) . .
C9 C4 C3 128.7(12) . .
C4 C5 O1 115.3(12) . .
C4 C5 C6 124.0(13) . .
O1 C5 C6 120.7(12) . .
C10 C6 C7 119.7(12) . .
C10 C6 C5 124.6(13) . .
C7 C6 C5 115.7(12) . .
C8 C7 C6 120.6(12) . .
C8 C7 C13 121.5(13) . .
C6 C7 C13 118.0(13) . .
C7 C8 C9 121.4(12) . .
C7 C8 C15 120.6(13) . .
C9 C8 C15 118.0(13) . .
C8 C9 C4 118.5(13) . .
C8 C9 H9A 120.8 . .
C4 C9 H9A 120.8 . .
C6 C10 C11 119.9(14) . .
C6 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 119.6(15) . .
C12 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
C13 C12 C11 120.4(14) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C12 C13 C7 122.5(14) . .
C12 C13 C14 118.1(15) . .
C7 C13 C14 119.4(15) . .
O2 C14 N1 118.0(17) . .
O2 C14 C13 123.5(18) . .
N1 C14 C13 118.5(14) . .
O3 C15 N1 120.2(14) . .
O3 C15 C8 122.9(14) . .
N1 C15 C8 116.9(14) . .
C17 C16 C17 123(5) 10 .
C17 C16 N1 117(3) 10 .
C17 C16 N1 117(3) . .
C16 C17 C18 101(4) . .
C16 C17 C17 28(3) . 10
C18 C17 C17 73(2) . 10
C18 C18 C19 167(3) 10 .
C18 C18 C17 107(2) 10 .
C19 C18 C17 82(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C1 2.083(19) .
Hg1 Cl1 2.326(3) .
O1 C5 1.356(14) .
O1 C2' 1.639(18) .
O1 C2' 1.639(18) 10
O2 C14 1.234(17) .
O3 C15 1.214(16) .
N1 C14 1.38(2) .
N1 C15 1.422(17) .
N1 C16 1.57(2) .
C1 C2' 1.265(19) .
C1 C2' 1.265(19) 10
C2' C2' 1.16(3) 10
C2' C3 1.676(19) .
C3 C4 1.551(16) .
C3 C2' 1.676(19) 10
C4 C5 1.325(17) .
C4 C9 1.394(17) .
C5 C6 1.417(16) .
C6 C10 1.387(16) .
C6 C7 1.397(18) .
C7 C8 1.377(18) .
C7 C13 1.400(17) .
C8 C9 1.389(17) .
C8 C15 1.468(18) .
C9 H9A 0.9300 .
C10 C11 1.392(18) .
C10 H10A 0.9300 .
C11 C12 1.38(2) .
C11 H11A 0.9300 .
C12 C13 1.320(19) .
C12 H12A 0.9300 .
C13 C14 1.47(2) .
C16 C17 1.15(3) 10
C16 C17 1.15(3) .
C17 C18 1.68(5) .
C17 C17 2.03(8) 10
C18 C18 1.03(11) 10
C18 C19 1.60(5) .
