#------------------------------------------------------------------------------
#$Date: 2018-08-07 15:21:39 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/89/4318989.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_4318989
loop_
_publ_author_name
'M. Carla Aragoni'
'Massimiliano Arca'
'Francesco Demartin'
'Francesco A. Devillanova'
'Francesco Isaia'
'Alessandra Garau'
'Vito Lippolis'
'Fahimeh Jalali'
'Ulrich Papke'
'Mojtaba Shamsipur'
'Lorenzo Tei'
'Abdollah Yari'
'Gaetano Verani'
_publ_section_title
;
 Fluorometric Chemosensors. Interaction of Toxic Heavy Metal Ions PbII,
 CdII, and HgII with Novel Mixed-Donor Phenanthroline-Containing
 Macrocycles: Spectrofluorometric, Conductometric, and Crystallographic
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6623
_journal_page_last               6632
_journal_paper_doi               10.1021/ic020270d
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C19 H20 Cd N4 O6 S2'
_chemical_formula_weight         576.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.545(2)
_cell_length_b                   18.578(6)
_cell_length_c                   14.269(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      3.0
_cell_volume                     2199.3(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       'omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4151
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_obs          0.0225
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0325P)²+1.1961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0626
_refine_ls_wR_factor_obs         0.0592
_reflns_number_observed          3322
_reflns_number_total             3851
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020270d_4.cif
_cod_data_source_block           compound2b
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+1.1961P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+1.1961P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2199.1(11)
_cod_database_code               4318989
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x+1/2, -y+1/2, z+1/2'
3 '-x, -y, -z'
4 '-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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd Cd 0.29869(2) 0.384960(10) 0.791478(12) 0.04071(8) Uani 1 d . .
S1 S 0.59829(8) 0.41337(5) 0.90732(5) 0.0552(2) Uani 1 d . .
S2 S 0.27043(10) 0.24391(4) 0.71171(5) 0.0550(2) Uani 1 d . .
O1 O 0.0632(3) 0.4665(2) 0.7635(2) 0.0791(7) Uani 1 d . .
O2 O 0.2249(3) 0.4744(2) 0.8997(2) 0.0779(7) Uani 1 d . .
O3 O 0.0143(4) 0.5422(2) 0.8658(3) 0.1243(13) Uani 1 d . .
O4 O 0.0814(3) 0.3108(2) 0.8435(2) 0.0809(7) Uani 1 d . .
O5 O 0.1242(5) 0.2560(2) 0.9800(2) 0.1166(12) Uani 1 d . .
O6 O 0.3143(3) 0.31189(14) 0.9364(2) 0.0755(7) Uani 1 d . .
N1 N 0.4139(2) 0.48499(11) 0.72656(14) 0.0406(5) Uani 1 d . .
N2 N 0.2112(2) 0.38894(11) 0.61922(15) 0.0408(5) Uani 1 d . .
N3 N 0.0991(3) 0.49655(13) 0.8437(2) 0.0571(6) Uani 1 d . .
N4 N 0.1710(3) 0.29192(13) 0.9220(2) 0.0565(6) Uani 1 d . .
C1 C 0.5873(4) 0.5087(2) 0.8847(2) 0.0586(8) Uani 1 d . .
H1A H 0.5212(4) 0.5304(2) 0.9235(2) 0.070 Uiso 1 calc R .
H1B H 0.6948(4) 0.5288(2) 0.9055(2) 0.070 Uiso 1 calc R .
C2 C 0.5194(3) 0.5289(2) 0.7807(2) 0.0484(6) Uani 1 d . .
C3 C 0.5652(4) 0.5929(2) 0.7427(2) 0.0633(8) Uani 1 d . .
H3 H 0.6390(4) 0.6235(2) 0.7819(2) 0.076 Uiso 1 calc R .
C4 C 0.5021(4) 0.6104(2) 0.6490(2) 0.0635(8) Uani 1 d . .
H4 H 0.5317(4) 0.6532(2) 0.6241(2) 0.076 Uiso 1 calc R .
C5 C 0.3923(3) 0.56390(15) 0.5895(2) 0.0485(6) Uani 1 d . .
C6 C 0.3510(3) 0.50115(14) 0.6328(2) 0.0398(5) Uani 1 d . .
C7 C 0.2423(3) 0.44992(14) 0.5758(2) 0.0388(5) Uani 1 d . .
C8 C 0.1782(3) 0.46381(15) 0.4772(2) 0.0455(6) Uani 1 d . .
C9 C 0.2218(4) 0.5280(2) 0.4356(2) 0.0553(7) Uani 1 d . .
H9 H 0.1794(4) 0.5371(2) 0.3703(2) 0.066 Uiso 1 calc R .
C10 C 0.3234(4) 0.5759(2) 0.4891(2) 0.0573(7) Uani 1 d . .
H10 H 0.3495(4) 0.6176(2) 0.4602(2) 0.069 Uiso 1 calc R .
C11 C 0.0731(4) 0.4114(2) 0.4254(2) 0.0559(7) Uani 1 d . .
H11 H 0.0236(4) 0.4190(2) 0.3606(2) 0.067 Uiso 1 calc R .
C12 C 0.0438(3) 0.3499(2) 0.4696(2) 0.0556(7) Uani 1 d . .
H12 H -0.0248(3) 0.3152(2) 0.4350(2) 0.067 Uiso 1 calc R .
C13 C 0.1172(3) 0.33874(15) 0.5680(2) 0.0463(6) Uani 1 d . .
C14 C 0.0956(4) 0.2698(2) 0.6191(2) 0.0602(8) Uani 1 d . .
H14A H 0.0700(4) 0.2314(2) 0.5719(2) 0.072 Uiso 1 calc R .
H14B H 0.0047(4) 0.2753(2) 0.6482(2) 0.072 Uiso 1 calc R .
C15 C 0.4188(4) 0.2336(2) 0.6404(2) 0.0640(8) Uani 1 d . .
H15A H 0.3842(4) 0.1963(2) 0.5925(2) 0.077 Uiso 1 calc R .
H15B H 0.4276(4) 0.2783(2) 0.6068(2) 0.077 Uiso 1 calc R .
C16 C 0.5818(4) 0.2141(2) 0.7044(3) 0.0721(9) Uani 1 d . .
H16A H 0.6583(4) 0.2109(2) 0.6641(3) 0.087 Uiso 1 calc R .
H16B H 0.5735(4) 0.1665(2) 0.7307(3) 0.087 Uiso 1 calc R .
C17 C 0.6510(4) 0.2647(2) 0.7878(2) 0.0684(9) Uani 1 d . .
H17A H 0.5742(4) 0.2688(2) 0.8277(2) 0.082 Uiso 1 calc R .
H17B H 0.7485(4) 0.2433(2) 0.8270(2) 0.082 Uiso 1 calc R .
C18 C 0.6907(4) 0.3394(2) 0.7582(3) 0.0682(9) Uani 1 d . .
H18A H 0.7723(4) 0.3358(2) 0.7215(3) 0.082 Uiso 1 calc R .
H18B H 0.5949(4) 0.3602(2) 0.7164(3) 0.082 Uiso 1 calc R .
C19 C 0.7508(4) 0.3889(2) 0.8432(3) 0.0727(10) Uani 1 d . .
H19A H 0.7921(4) 0.4325(2) 0.8205(3) 0.087 Uiso 1 calc R .
H19B H 0.8396(4) 0.3656(2) 0.8881(3) 0.087 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
_geom_angle_publ_flag
N1 Cd N2 68.55(7) . . ?
N1 Cd O6 144.41(8) . . ?
N2 Cd O6 145.53(8) . . ?
N1 Cd O2 84.78(9) . . ?
N2 Cd O2 124.19(7) . . ?
O6 Cd O2 79.29(9) . . ?
N1 Cd O1 81.72(8) . . ?
N2 Cd O1 76.91(7) . . ?
O6 Cd O1 110.68(8) . . ?
O2 Cd O1 50.54(8) . . ?
N1 Cd O4 157.63(8) . . ?
N2 Cd O4 104.17(8) . . ?
O6 Cd O4 49.76(8) . . ?
O2 Cd O4 82.42(9) . . ?
O1 Cd O4 75.98(9) . . ?
N1 Cd S1 70.90(5) . . ?
N2 Cd S1 129.00(5) . . ?
O6 Cd S1 75.17(6) . . ?
O2 Cd S1 80.43(6) . . ?
O1 Cd S1 125.77(7) . . ?
O4 Cd S1 124.41(6) . . ?
N1 Cd S2 124.36(5) . . ?
N2 Cd S2 69.00(5) . . ?
O6 Cd S2 79.02(7) . . ?
O2 Cd S2 150.07(7) . . ?
O1 Cd S2 120.79(7) . . ?
O4 Cd S2 67.83(6) . . ?
S1 Cd S2 113.31(3) . . ?
C1 S1 C19 99.7(2) . . ?
C1 S1 Cd 94.60(9) . . ?
C19 S1 Cd 109.01(12) . . ?
C14 S2 C15 100.6(2) . . ?
C14 S2 Cd 91.34(10) . . ?
C15 S2 Cd 108.50(12) . . ?
N3 O1 Cd 96.6(2) . . ?
N3 O2 Cd 97.6(2) . . ?
N4 O4 Cd 94.6(2) . . ?
N4 O6 Cd 100.0(2) . . ?
C2 N1 C6 119.7(2) . . ?
C2 N1 Cd 122.8(2) . . ?
C6 N1 Cd 117.0(2) . . ?
C13 N2 C7 119.8(2) . . ?
C13 N2 Cd 122.8(2) . . ?
C7 N2 Cd 116.8(2) . . ?
O3 N3 O1 121.6(3) . . ?
O3 N3 O2 123.1(3) . . ?
O1 N3 O2 115.2(3) . . ?
O5 N4 O4 122.7(3) . . ?
O5 N4 O6 121.7(3) . . ?
O4 N4 O6 115.5(2) . . ?
C2 C1 S1 114.5(2) . . ?
N1 C2 C3 120.9(3) . . ?
N1 C2 C1 118.0(2) . . ?
C3 C2 C1 121.0(2) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 C5 120.0(3) . . ?
C4 C5 C6 116.6(3) . . ?
C4 C5 C10 124.5(3) . . ?
C6 C5 C10 118.9(3) . . ?
N1 C6 C5 122.6(2) . . ?
N1 C6 C7 117.6(2) . . ?
C5 C6 C7 119.8(2) . . ?
N2 C7 C8 122.8(2) . . ?
N2 C7 C6 117.9(2) . . ?
C8 C7 C6 119.3(2) . . ?
C7 C8 C11 116.4(3) . . ?
C7 C8 C9 119.6(2) . . ?
C11 C8 C9 124.0(3) . . ?
C10 C9 C8 121.0(3) . . ?
C9 C10 C5 121.4(3) . . ?
C12 C11 C8 120.2(3) . . ?
C11 C12 C13 120.0(3) . . ?
N2 C13 C12 120.7(3) . . ?
N2 C13 C14 117.2(2) . . ?
C12 C13 C14 122.1(2) . . ?
C13 C14 S2 113.9(2) . . ?
C16 C15 S2 110.6(2) . . ?
C15 C16 C17 116.9(3) . . ?
C18 C17 C16 114.8(3) . . ?
C19 C18 C17 113.0(3) . . ?
C18 C19 S1 114.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd N1 2.391(2) . ?
Cd N2 2.393(2) . ?
Cd O6 2.450(2) . ?
Cd O2 2.451(2) . ?
Cd O1 2.474(3) . ?
Cd O4 2.560(3) . ?
Cd S1 2.7455(10) . ?
Cd S2 2.8439(11) . ?
S1 C1 1.798(3) . ?
S1 C19 1.820(3) . ?
S2 C14 1.806(3) . ?
S2 C15 1.816(3) . ?
O1 N3 1.244(3) . ?
O2 N3 1.246(3) . ?
O3 N3 1.205(4) . ?
O4 N4 1.246(3) . ?
O5 N4 1.203(3) . ?
O6 N4 1.248(3) . ?
N1 C2 1.320(3) . ?
N1 C6 1.351(3) . ?
N2 C13 1.330(3) . ?
N2 C7 1.348(3) . ?
C1 C2 1.506(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.356(4) . ?
C4 C5 1.401(4) . ?
C5 C6 1.403(4) . ?
C5 C10 1.430(4) . ?
C6 C7 1.438(3) . ?
C7 C8 1.406(3) . ?
C8 C11 1.408(4) . ?
C8 C9 1.421(4) . ?
C9 C10 1.345(4) . ?
C11 C12 1.357(5) . ?
C12 C13 1.410(4) . ?
C13 C14 1.507(4) . ?
C15 C16 1.515(5) . ?
C16 C17 1.521(5) . ?
C17 C18 1.513(5) . ?
C18 C19 1.510(5) . ?
