#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:01:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502009.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_4502009
loop_
_publ_author_name
'Paul, Avijit Kumar'
'Sanyal, Udishnu'
'Natarajan, Srinivasan'
_publ_section_title
;
 Use of Polyazaheterocycles in the Assembly of New Cadmium Sulfate
 Frameworks: Synthesis, Structure, and Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4161
_journal_paper_doi               10.1021/cg100865v
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C12 H34 Cd3 N24 O20 S4'
_chemical_formula_weight         1300.14
_chemical_name_common            ‘Cadmium-Sulfate’
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.352(2)
_cell_angle_beta                 97.049(2)
_cell_angle_gamma                107.237(2)
_cell_formula_units_Z            1
_cell_length_a                   6.8147(10)
_cell_length_b                   10.3938(15)
_cell_length_c                   14.487(2)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.50
_cell_volume                     916.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9477
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.068
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.7606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0368
_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)+(0.0271P)²+0.9445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                2960
_reflns_number_total             3571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100865v_si_002.cif
_cod_data_source_block           Compound(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               4502009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.0000 0.5000 0.5000 0.01846(13) Uani 1 2 d S
Cd2 Cd 0.73345(5) 0.91816(4) 0.60794(3) 0.01669(11) Uani 1 1 d .
S1 S 0.19779(18) 0.87544(12) 0.55710(8) 0.0142(2) Uani 1 1 d .
S2 S 0.76546(19) 0.61942(12) 0.68058(9) 0.0166(3) Uani 1 1 d .
O1 O 0.0421(5) 0.7302(3) 0.5099(2) 0.0212(8) Uani 1 1 d .
O2 O 0.2247(6) 0.5569(4) 0.6474(3) 0.0325(9) Uani 1 1 d D
O3 O 0.2569(5) 0.4994(3) 0.4109(2) 0.0219(8) Uani 1 1 d .
O4 O 0.2603(5) 0.9309(4) 0.4786(2) 0.0253(8) Uani 1 1 d .
O5 O 0.6339(6) 0.7417(4) 0.4550(3) 0.0242(8) Uani 1 1 d D
O6 O 0.6625(6) 0.7143(4) 0.6529(3) 0.0343(10) Uani 1 1 d .
O7 O 0.3831(5) 0.8751(4) 0.6197(3) 0.0251(8) Uani 1 1 d .
O8 O 1.0984(5) 0.9656(3) 0.6196(2) 0.0248(8) Uani 1 1 d .
O9 O 0.6567(7) 0.5647(4) 0.7483(3) 0.0431(11) Uani 1 1 d .
O10 O 0.9870(6) 0.6993(5) 0.7244(3) 0.0528(13) Uani 1 1 d .
N7 N 0.6006(6) 0.8367(4) 1.0066(3) 0.0209(9) Uani 1 1 d .
N8 N 0.4272(6) 0.6597(4) 1.0755(3) 0.0192(9) Uani 1 1 d .
N9 N 0.6565(7) 0.8880(4) 1.1772(3) 0.0205(10) Uani 1 1 d .
N10 N 0.8119(7) 1.0589(4) 1.1105(3) 0.0278(10) Uani 1 1 d .
H10A H 0.8354 1.0851 1.0604 0.033 Uiso 1 1 calc R
H10B H 0.8691 1.1183 1.1693 0.033 Uiso 1 1 calc R
N11 N 0.3829(7) 0.6122(4) 0.9097(3) 0.0324(12) Uani 1 1 d .
H11A H 0.3008 0.5273 0.9019 0.039 Uiso 1 1 calc R
H11B H 0.4070 0.6367 0.8591 0.039 Uiso 1 1 calc R
C4 C 0.6886(7) 0.9280(5) 1.0970(4) 0.0202(11) Uani 1 1 d .
C5 C 0.4713(7) 0.7045(5) 0.9991(4) 0.0196(11) Uani 1 1 d .
N12 N 0.5025(7) 0.7196(5) 1.2454(3) 0.0283(11) Uani 1 1 d .
H12A H 0.4217 0.6356 1.2403 0.034 Uiso 1 1 calc R
H12B H 0.5678 0.7815 1.3027 0.034 Uiso 1 1 calc R
C6 C 0.5268(7) 0.7539(5) 1.1645(4) 0.0183(11) Uani 1 1 d .
N1 N 0.8364(6) 1.0922(4) 0.7635(3) 0.0183(9) Uani 1 1 d .
N2 N 0.8789(6) 1.1496(4) 0.9390(3) 0.0188(9) Uani 1 1 d .
N4 N 0.6677(6) 0.9283(4) 0.8339(3) 0.0252(10) Uani 1 1 d .
H4A H 0.6396 0.9053 0.8846 0.030 Uiso 1 1 calc R
H4B H 0.6120 0.8670 0.7756 0.030 Uiso 1 1 calc R
N5 N 0.9963(7) 1.2744(4) 0.7071(3) 0.0292(11) Uani 1 1 d .
H5A H 1.0751 1.3609 0.7171 0.035 Uiso 1 1 calc R
H5B H 0.9400 1.2163 0.6478 0.035 Uiso 1 1 calc R
C1 C 0.7976(7) 1.0592(5) 0.8458(4) 0.0179(10) Uani 1 1 d .
C3 C 0.9618(7) 1.2304(5) 0.7830(3) 0.0185(11) Uani 1 1 d .
C2 C 1.0081(8) 1.2809(5) 0.9487(4) 0.0202(11) Uani 1 1 d .
N3 N 1.0546(6) 1.3265(4) 0.8736(3) 0.0195(9) Uani 1 1 d .
N6 N 1.0961(7) 1.3713(4) 1.0392(3) 0.0282(11) Uani 1 1 d .
H6A H 1.1801 1.4562 1.0484 0.034 Uiso 1 1 calc R
H6B H 1.0695 1.3454 1.0891 0.034 Uiso 1 1 calc R
H2A H 0.361(5) 0.621(6) 0.653(5) 0.07(2) Uiso 1 1 d D
H2B H 0.176(10) 0.623(5) 0.689(4) 0.07(2) Uiso 1 1 d D
H5C H 0.757(6) 0.718(7) 0.463(5) 0.08(3) Uiso 1 1 d D
H5D H 0.507(6) 0.668(5) 0.450(5) 0.09(3) Uiso 1 1 d D
H9A H 0.721(8) 0.942(5) 1.233(4) 0.018(14) Uiso 1 1 d .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O2 Cd1 O2 180.000(1) 2_566 .
O2 Cd1 O1 95.95(13) 2_566 2_566
O2 Cd1 O1 84.05(13) . 2_566
O2 Cd1 O1 84.05(13) 2_566 .
O2 Cd1 O1 95.95(13) . .
O1 Cd1 O1 180.000(1) 2_566 .
O2 Cd1 O3 85.84(13) 2_566 .
O2 Cd1 O3 94.16(13) . .
O1 Cd1 O3 89.42(11) 2_566 .
O1 Cd1 O3 90.58(12) . .
O2 Cd1 O3 94.16(13) 2_566 2_566
O2 Cd1 O3 85.84(13) . 2_566
O1 Cd1 O3 90.58(12) 2_566 2_566
O1 Cd1 O3 89.42(12) . 2_566
O3 Cd1 O3 180.000(1) . 2_566
O4 Cd2 O5 85.08(13) 2_676 .
O4 Cd2 O6 162.96(13) 2_676 .
O5 Cd2 O6 79.03(13) . .
O4 Cd2 N1 96.21(13) 2_676 .
O5 Cd2 N1 178.62(13) . .
O6 Cd2 N1 99.74(13) . .
O4 Cd2 O7 95.49(12) 2_676 .
O5 Cd2 O7 91.60(13) . .
O6 Cd2 O7 78.96(13) . .
N1 Cd2 O7 88.77(13) . .
O4 Cd2 O8 90.14(12) 2_676 .
O5 Cd2 O8 94.53(12) . .
O6 Cd2 O8 97.16(13) . .
N1 Cd2 O8 84.99(12) . .
O7 Cd2 O8 172.01(12) . .
O7 S1 O4 109.9(2) . .
O7 S1 O1 111.3(2) . .
O4 S1 O1 107.8(2) . .
O7 S1 O8 108.6(2) . 1_455
O4 S1 O8 110.7(2) . 1_455
O1 S1 O8 108.61(19) . 1_455
O9 S2 O10 112.0(3) . .
O9 S2 O6 107.0(2) . .
O10 S2 O6 109.6(3) . .
O9 S2 O3 110.5(2) . 2_666
O10 S2 O3 109.5(2) . 2_666
O6 S2 O3 108.1(2) . 2_666
S1 O1 Cd1 139.9(2) . .
Cd1 O2 H2A 113(4) . .
Cd1 O2 H2B 100(4) . .
H2A O2 H2B 98(5) . .
S2 O3 Cd1 123.67(18) 2_666 .
S1 O4 Cd2 151.7(2) . 2_676
Cd2 O5 H5C 95(4) . .
Cd2 O5 H5D 111(4) . .
H5C O5 H5D 114(6) . .
S2 O6 Cd2 141.7(2) . .
S1 O7 Cd2 133.3(2) . .
S1 O8 Cd2 126.65(19) 1_655 .
C4 N7 C5 116.3(4) . .
C6 N8 C5 115.3(4) . .
C6 N9 C4 119.7(4) . .
C6 N9 H9A 119(4) . .
C4 N9 H9A 121(4) . .
C4 N10 H10A 120.0 . .
C4 N10 H10B 120.0 . .
H10A N10 H10B 120.0 . .
C5 N11 H11A 120.0 . .
C5 N11 H11B 120.0 . .
H11A N11 H11B 120.0 . .
N10 C4 N7 120.0(4) . .
N10 C4 N9 119.1(4) . .
N7 C4 N9 120.9(4) . .
N11 C5 N8 117.2(4) . .
N11 C5 N7 117.1(4) . .
N8 C5 N7 125.7(4) . .
C6 N12 H12A 120.0 . .
C6 N12 H12B 120.0 . .
H12A N12 H12B 120.0 . .
N8 C6 N12 120.8(4) . .
N8 C6 N9 121.9(4) . .
N12 C6 N9 117.3(4) . .
C3 N1 C1 113.9(4) . .
C3 N1 Cd2 123.7(3) . .
C1 N1 Cd2 121.9(3) . .
C1 N2 C2 115.6(4) . .
C1 N4 H4A 120.0 . .
C1 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C3 N5 H5A 120.0 . .
C3 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
N4 C1 N2 116.9(4) . .
N4 C1 N1 118.3(4) . .
N2 C1 N1 124.9(4) . .
N5 C3 N3 116.9(4) . .
N5 C3 N1 118.0(4) . .
N3 C3 N1 125.1(4) . .
N6 C2 N3 117.7(4) . .
N6 C2 N2 117.3(4) . .
N3 C2 N2 125.0(4) . .
C2 N3 C3 115.4(4) . .
C2 N6 H6A 120.0 . .
C2 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.281(4) 2_566
Cd1 O2 2.281(4) .
Cd1 O1 2.284(3) 2_566
Cd1 O1 2.284(3) .
Cd1 O3 2.300(3) .
Cd1 O3 2.300(3) 2_566
Cd2 O4 2.262(3) 2_676
Cd2 O5 2.310(4) .
Cd2 O6 2.323(3) .
Cd2 N1 2.326(4) .
Cd2 O7 2.332(3) .
Cd2 O8 2.362(3) .
S1 O7 1.464(3) .
S1 O4 1.466(3) .
S1 O1 1.471(3) .
S1 O8 1.485(3) 1_455
S2 O9 1.441(4) .
S2 O10 1.448(4) .
S2 O6 1.480(4) .
S2 O3 1.490(3) 2_666
O2 H2A 0.945(11) .
O2 H2B 0.948(10) .
O3 S2 1.490(3) 2_666
O4 Cd2 2.262(3) 2_676
O5 H5C 0.946(10) .
O5 H5D 0.948(10) .
O8 S1 1.485(3) 1_655
N7 C4 1.322(6) .
N7 C5 1.360(6) .
N8 C6 1.327(6) .
N8 C5 1.349(6) .
N9 C6 1.358(6) .
N9 C4 1.360(6) .
N9 H9A 0.81(5) .
N10 C4 1.314(6) .
N10 H10A 0.8600 .
N10 H10B 0.8600 .
N11 C5 1.314(6) .
N11 H11A 0.8600 .
N11 H11B 0.8600 .
N12 C6 1.333(6) .
N12 H12A 0.8600 .
N12 H12B 0.8600 .
N1 C3 1.363(6) .
N1 C1 1.365(6) .
N2 C1 1.343(6) .
N2 C2 1.345(6) .
N4 C1 1.334(6) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
N5 C3 1.325(6) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
C3 N3 1.343(6) .
C2 N6 1.320(6) .
C2 N3 1.340(6) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
