#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:01:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502012.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_4502012
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            'C2 H5 Cd2 N5 O8 S2'
_chemical_formula_weight         516.07
_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                65.8430(10)
_cell_angle_beta                 73.3020(10)
_cell_angle_gamma                71.0830(10)
_cell_formula_units_Z            2
_cell_length_a                   6.65880(10)
_cell_length_b                   9.2325(2)
_cell_length_c                   9.7163(2)
_cell_measurement_reflns_used    1994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.34
_cell_volume                     507.242(18)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7640
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    4.656
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_correction_T_min  0.5618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Plate like'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0171
_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)+(0.0178P)²+0.7575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                1893
_reflns_number_total             1994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100865v_si_002.cif
_cod_data_source_block           Compound(IV)
_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_cell_volume        507.242(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502012
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 0.86860(3) 0.78331(2) 0.60458(2) 0.01615(7) Uani 1 1 d .
Cd2 Cd 1.32779(3) 0.40138(2) 0.66060(2) 0.01570(7) Uani 1 1 d .
S1 S 0.63869(10) 1.19089(8) 0.42888(8) 0.01415(14) Uani 1 1 d .
S2 S 1.16257(10) 0.62600(8) 0.30813(8) 0.01271(14) Uani 1 1 d .
O1 O 0.8027(4) 1.0370(3) 0.4380(3) 0.0312(5) Uani 1 1 d .
O2 O 0.5088(4) 0.7785(3) 0.6708(3) 0.0291(5) Uani 1 1 d .
O3 O 1.0058(4) 0.7531(3) 0.3643(2) 0.0261(5) Uani 1 1 d .
O4 O 0.9523(3) 0.4962(2) 0.6753(2) 0.0216(5) Uani 1 1 d .
O5 O 1.2399(3) 0.6783(2) 0.6396(2) 0.0183(4) Uani 1 1 d .
O6 O 1.5198(3) 0.1847(2) 0.5842(2) 0.0225(5) Uani 1 1 d .
O7 O 1.2584(3) 0.6952(3) 0.1491(2) 0.0258(5) Uani 1 1 d .
O8 O 1.3357(3) 0.5388(2) 0.4023(2) 0.0155(4) Uani 1 1 d .
N1 N 0.8124(4) 0.7960(3) 0.8410(3) 0.0203(5) Uani 1 1 d .
N2 N 0.7216(4) 0.7465(3) 1.0939(3) 0.0180(5) Uani 1 1 d .
N3 N 0.8117(5) 0.9298(3) 0.8734(3) 0.0232(6) Uani 1 1 d .
N4 N 0.7360(5) 0.5402(3) 1.0028(3) 0.0282(6) Uani 1 1 d .
H4A H 0.7602 0.5074 0.9272 0.034 Uiso 1 1 calc R
H4B H 0.6987 0.4773 1.0949 0.034 Uiso 1 1 calc R
N5 N 0.7371(5) 1.0003(3) 1.0954(3) 0.0266(6) Uani 1 1 d .
H5A H 0.7621 1.0955 1.0424 0.032 Uiso 1 1 calc R
H5B H 0.7003 0.9713 1.1935 0.032 Uiso 1 1 calc R
C1 C 0.7563(4) 0.6895(3) 0.9771(3) 0.0182(6) Uani 1 1 d .
C2 C 0.7557(4) 0.8968(3) 1.0246(3) 0.0177(6) Uani 1 1 d .
H3A H 0.856(5) 1.008(4) 0.805(4) 0.017(8) 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
O1 Cd1 N1 108.19(9) . .
O1 Cd1 O2 92.55(9) . .
N1 Cd1 O2 83.14(9) . .
O1 Cd1 O3 75.86(8) . .
N1 Cd1 O3 167.58(8) . .
O2 Cd1 O3 108.66(8) . .
O1 Cd1 O4 153.50(9) . .
N1 Cd1 O4 98.18(8) . .
O2 Cd1 O4 87.95(8) . .
O3 Cd1 O4 78.89(7) . .
O1 Cd1 O5 113.21(8) . .
N1 Cd1 O5 83.12(8) . .
O2 Cd1 O5 153.54(8) . .
O3 Cd1 O5 84.51(7) . .
O4 Cd1 O5 71.79(7) . .
N2 Cd2 O6 94.64(8) 2_767 .
N2 Cd2 O8 170.49(8) 2_767 .
O6 Cd2 O8 83.18(7) . .
N2 Cd2 O8 107.30(8) 2_767 2_866
O6 Cd2 O8 83.32(7) . 2_866
O8 Cd2 O8 81.69(7) . 2_866
N2 Cd2 O4 89.67(8) 2_767 .
O6 Cd2 O4 122.37(8) . .
O8 Cd2 O4 83.75(7) . .
O8 Cd2 O4 148.56(7) 2_866 .
N2 Cd2 O5 107.56(8) 2_767 .
O6 Cd2 O5 153.65(7) . .
O8 Cd2 O5 77.09(7) . .
O8 Cd2 O5 76.74(7) 2_866 .
O4 Cd2 O5 72.90(7) . .
O2 S1 O1 110.85(15) 2_676 .
O2 S1 O6 110.76(13) 2_676 1_465
O1 S1 O6 109.67(13) . 1_465
O2 S1 O5 109.11(13) 2_676 2_776
O1 S1 O5 105.70(12) . 2_776
O6 S1 O5 110.64(12) 1_465 2_776
O7 S2 O3 111.18(13) . .
O7 S2 O8 109.42(12) . .
O3 S2 O8 110.62(12) . .
O7 S2 O4 109.62(13) . 2_766
O3 S2 O4 108.33(13) . 2_766
O8 S2 O4 107.59(11) . 2_766
S1 O1 Cd1 137.53(14) . .
S1 O2 Cd1 128.42(14) 2_676 .
S2 O3 Cd1 135.27(12) . .
S2 O4 Cd2 115.15(11) 2_766 .
S2 O4 Cd1 135.47(12) 2_766 .
Cd2 O4 Cd1 107.73(8) . .
S1 O5 Cd2 134.24(11) 2_776 .
S1 O5 Cd1 112.10(10) 2_776 .
Cd2 O5 Cd1 105.50(7) . .
S1 O6 Cd2 126.94(12) 1_645 .
S2 O8 Cd2 132.57(11) . .
S2 O8 Cd2 125.08(11) . 2_866
Cd2 O8 Cd2 98.31(7) . 2_866
C1 N1 N3 103.8(2) . .
C1 N1 Cd1 129.9(2) . .
N3 N1 Cd1 126.10(18) . .
C2 N2 C1 104.8(2) . .
C2 N2 Cd2 129.64(19) . 2_767
C1 N2 Cd2 124.95(19) . 2_767
C2 N3 N1 109.0(2) . .
C2 N3 H3A 130(2) . .
N1 N3 H3A 121(2) . .
C1 N4 H4A 120.0 . .
C1 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C2 N5 H5A 120.0 . .
C2 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
N1 C1 N4 125.2(3) . .
N1 C1 N2 112.7(2) . .
N4 C1 N2 122.1(3) . .
N3 C2 N2 109.7(3) . .
N3 C2 N5 124.7(3) . .
N2 C2 N5 125.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.222(2) .
Cd1 N1 2.265(2) .
Cd1 O2 2.306(2) .
Cd1 O3 2.346(2) .
Cd1 O4 2.362(2) .
Cd1 O5 2.414(2) .
Cd2 N2 2.199(2) 2_767
Cd2 O6 2.281(2) .
Cd2 O8 2.2962(19) .
Cd2 O8 2.3323(19) 2_866
Cd2 O4 2.349(2) .
Cd2 O5 2.3649(19) .
S1 O2 1.458(2) 2_676
S1 O1 1.471(2) .
S1 O6 1.476(2) 1_465
S1 O5 1.490(2) 2_776
S2 O7 1.446(2) .
S2 O3 1.472(2) .
S2 O8 1.4885(19) .
S2 O4 1.492(2) 2_766
O2 S1 1.458(2) 2_676
O4 S2 1.492(2) 2_766
O5 S1 1.490(2) 2_776
O6 S1 1.476(2) 1_645
O8 Cd2 2.3323(19) 2_866
N1 C1 1.321(4) .
N1 N3 1.393(4) .
N2 C2 1.335(4) .
N2 C1 1.370(4) .
N2 Cd2 2.199(2) 2_767
N3 C2 1.336(4) .
N3 H3A 0.82(3) .
N4 C1 1.342(4) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
N5 C2 1.347(4) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
