#------------------------------------------------------------------------------
#$Date: 2018-08-23 02:23:04 +0300 (Thu, 23 Aug 2018) $
#$Revision: 210073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302387.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_4302387
loop_
_publ_author_name
'Li, Pei-Xin'
'Hu, Chun-Li'
'Lin, Qi-Pu'
'Zhao, Na'
'Mao, Jiang-Gao'
_publ_section_title
;
 New Types of 3D Organically Templated Zn²⁺/Cd²⁺--Cu⁺
 Mixed Metal Sulfites
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5454
_journal_page_last               5461
_journal_paper_doi               10.1021/ic900487j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C4 H12 Cd Cu4 N4 O12 S4'
_chemical_formula_weight         762.95
_space_group_IT_number           50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_atom_sites_solution_hydrogens   none
_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            2
_cell_length_a                   10.318(5)
_cell_length_b                   10.981(5)
_cell_length_c                   7.066(3)
_cell_measurement_reflns_used    2294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.7084
_cell_volume                     800.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1102
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    7.132
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.0400
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.359
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0371
_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)+(0.0000P)²+10.0318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                898
_reflns_number_total             927
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338542
_cod_data_source_file            ic900487j_si_002_1.cif
_cod_data_source_block           Cd-Cu-SO3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P b a n'
_cod_database_code               4302387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.2500 0.2500 0.0000 0.0127(2) Uani 1 4 d S . .
Cu1 Cu 0.40166(8) 0.10849(7) 0.61459(10) 0.0171(2) Uani 1 1 d . . .
S1 S 0.40394(14) 0.11115(13) 0.30972(19) 0.0116(3) Uani 1 1 d . . .
O1 O 0.4456(4) 0.2314(4) 0.2225(6) 0.0178(9) Uani 1 1 d . . .
O2 O 0.2710(4) 0.0916(4) 0.2201(6) 0.0144(9) Uani 1 1 d . . .
O3 O 0.4902(5) 0.0146(4) 0.2272(5) 0.0155(9) Uani 1 1 d . . .
C1 C 0.2512(10) -0.1804(6) 0.1747(11) 0.0318(16) Uani 1 1 d . . .
N1 N 0.3311(10) -0.1430(9) 0.0077(19) 0.023(2) Uani 0.50 1 d P . .
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
O2 Cd1 O2 169.40(19) 4 2 ?
O2 Cd1 O2 84.1(2) 4 . ?
O2 Cd1 O2 96.9(2) 2 . ?
O2 Cd1 O2 96.9(2) 4 3 ?
O2 Cd1 O2 84.1(2) 2 3 ?
O2 Cd1 O2 169.40(19) . 3 ?
O2 Cd1 O1 57.44(13) 4 4 ?
O2 Cd1 O1 113.14(14) 2 4 ?
O2 Cd1 O1 114.84(13) . 4 ?
O2 Cd1 O1 74.05(13) 3 4 ?
O2 Cd1 O1 114.84(13) 4 . ?
O2 Cd1 O1 74.05(13) 2 . ?
O2 Cd1 O1 57.44(13) . . ?
O2 Cd1 O1 113.14(14) 3 . ?
O1 Cd1 O1 170.87(18) 4 . ?
O2 Cd1 O1 74.05(13) 4 3 ?
O2 Cd1 O1 114.84(13) 2 3 ?
O2 Cd1 O1 113.14(14) . 3 ?
O2 Cd1 O1 57.44(13) 3 3 ?
O1 Cd1 O1 104.44(19) 4 3 ?
O1 Cd1 O1 76.31(19) . 3 ?
O2 Cd1 O1 113.14(14) 4 2 ?
O2 Cd1 O1 57.44(13) 2 2 ?
O2 Cd1 O1 74.05(13) . 2 ?
O2 Cd1 O1 114.84(13) 3 2 ?
O1 Cd1 O1 76.31(19) 4 2 ?
O1 Cd1 O1 104.44(19) . 2 ?
O1 Cd1 O1 170.87(18) 3 2 ?
O2 Cd1 S1 28.40(10) 4 4 ?
O2 Cd1 S1 141.73(10) 2 4 ?
O2 Cd1 S1 98.65(11) . 4 ?
O2 Cd1 S1 86.80(11) 3 4 ?
O1 Cd1 S1 29.15(10) 4 4 ?
O1 Cd1 S1 142.67(10) . 4 ?
O1 Cd1 S1 90.55(10) 3 4 ?
O1 Cd1 S1 93.93(10) 2 4 ?
O2 Cd1 S1 98.65(11) 4 . ?
O2 Cd1 S1 86.80(11) 2 . ?
O2 Cd1 S1 28.40(10) . . ?
O2 Cd1 S1 141.73(10) 3 . ?
O1 Cd1 S1 142.67(10) 4 . ?
O1 Cd1 S1 29.15(10) . . ?
O1 Cd1 S1 93.93(10) 3 . ?
O1 Cd1 S1 90.55(10) 2 . ?
S1 Cd1 S1 121.17(6) 4 . ?
O2 Cd1 S1 86.80(11) 4 3 ?
O2 Cd1 S1 98.65(11) 2 3 ?
O2 Cd1 S1 141.73(10) . 3 ?
O2 Cd1 S1 28.40(10) 3 3 ?
O1 Cd1 S1 90.55(10) 4 3 ?
O1 Cd1 S1 93.93(10) . 3 ?
O1 Cd1 S1 29.15(10) 3 3 ?
O1 Cd1 S1 142.67(10) 2 3 ?
S1 Cd1 S1 90.35(6) 4 3 ?
S1 Cd1 S1 118.45(6) . 3 ?
O2 Cd1 S1 141.73(10) 4 2 ?
O2 Cd1 S1 28.40(10) 2 2 ?
O2 Cd1 S1 86.80(11) . 2 ?
O2 Cd1 S1 98.65(11) 3 2 ?
O1 Cd1 S1 93.93(10) 4 2 ?
O1 Cd1 S1 90.55(10) . 2 ?
O1 Cd1 S1 142.67(10) 3 2 ?
O1 Cd1 S1 29.15(10) 2 2 ?
S1 Cd1 S1 118.45(6) 4 2 ?
S1 Cd1 S1 90.35(6) . 2 ?
S1 Cd1 S1 121.17(6) 3 2 ?
O3 Cu1 O2 95.56(17) 5_656 4_556 ?
O3 Cu1 O1 97.50(17) 5_656 3_556 ?
O2 Cu1 O1 87.37(17) 4_556 3_556 ?
O3 Cu1 S1 122.73(12) 5_656 . ?
O2 Cu1 S1 123.82(12) 4_556 . ?
O1 Cu1 S1 121.47(12) 3_556 . ?
O3 Cu1 Cd1 96.32(11) 5_656 1_556 ?
O2 Cu1 Cd1 40.71(11) 4_556 1_556 ?
O1 Cu1 Cd1 46.78(12) 3_556 1_556 ?
S1 Cu1 Cd1 140.89(5) . 1_556 ?
O3 Cu1 Cu1 145.59(14) 5_656 3_556 ?
O2 Cu1 Cu1 109.24(11) 4_556 3_556 ?
O1 Cu1 Cu1 61.46(12) 3_556 3_556 ?
S1 Cu1 Cu1 61.70(5) . 3_556 ?
Cd1 Cu1 Cu1 88.04(4) 1_556 3_556 ?
O3 Cu1 Cu1 136.38(14) 5_656 4_556 ?
O2 Cu1 Cu1 60.74(12) 4_556 4_556 ?
O1 Cu1 Cu1 115.68(12) 3_556 4_556 ?
S1 Cu1 Cu1 63.27(5) . 4_556 ?
Cd1 Cu1 Cu1 87.74(4) 1_556 4_556 ?
Cu1 Cu1 Cu1 77.74(2) 3_556 4_556 ?
O3 Cu1 Cu1 59.90(11) 5_656 5_656 ?
O2 Cu1 Cu1 132.23(12) 4_556 5_656 ?
O1 Cu1 Cu1 132.66(13) 3_556 5_656 ?
S1 Cu1 Cu1 62.83(5) . 5_656 ?
Cd1 Cu1 Cu1 156.08(3) 1_556 5_656 ?
Cu1 Cu1 Cu1 112.78(4) 3_556 5_656 ?
Cu1 Cu1 Cu1 107.47(4) 4_556 5_656 ?
O3 S1 O1 106.8(2) . . ?
O3 S1 O2 105.8(3) . . ?
O1 S1 O2 102.0(2) . . ?
O3 S1 Cu1 112.64(17) . . ?
O1 S1 Cu1 114.87(18) . . ?
O2 S1 Cu1 113.78(17) . . ?
O3 S1 Cd1 112.11(16) . . ?
O1 S1 Cd1 55.37(18) . . ?
O2 S1 Cd1 46.90(16) . . ?
Cu1 S1 Cd1 134.90(7) . . ?
S1 O1 Cu1 115.7(2) . 3_556 ?
S1 O1 Cd1 95.5(2) . . ?
Cu1 O1 Cd1 95.58(16) 3_556 . ?
S1 O2 Cu1 120.6(2) . 4_556 ?
S1 O2 Cd1 104.7(2) . . ?
Cu1 O2 Cd1 102.77(16) 4_556 . ?
S1 O3 Cu1 124.6(2) . 5_656 ?
N1 C1 C1 106.4(7) . 2_545 ?
N1 C1 N1 65.5(7) . 4 ?
C1 C1 N1 104.4(6) 2_545 4 ?
C1 N1 C1 105.9(7) . 4 ?
C1 N1 N1 60.1(8) . 4 ?
C1 N1 N1 54.4(8) 4 4 ?
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
Cd1 O2 2.343(4) 4 ?
Cd1 O2 2.343(4) 2 ?
Cd1 O2 2.343(4) . ?
Cd1 O2 2.343(4) 3 ?
Cd1 O1 2.566(5) 4 ?
Cd1 O1 2.566(5) . ?
Cd1 O1 2.566(5) 3 ?
Cd1 O1 2.566(5) 2 ?
Cd1 S1 3.1043(16) 4 ?
Cd1 S1 3.1043(16) . ?
Cd1 S1 3.1043(16) 3 ?
Cd1 S1 3.1043(16) 2 ?
Cu1 O3 2.078(4) 5_656 ?
Cu1 O2 2.138(4) 4_556 ?
Cu1 O1 2.150(4) 3_556 ?
Cu1 S1 2.1546(18) . ?
Cu1 Cd1 3.5042(12) 1_556 ?
Cu1 Cu1 3.505(2) 3_556 ?
Cu1 Cu1 3.524(2) 4_556 ?
Cu1 Cu1 3.5239(18) 5_656 ?
S1 O3 1.502(4) . ?
S1 O1 1.519(4) . ?
S1 O2 1.526(4) . ?
O1 Cu1 2.150(4) 3_556 ?
O2 Cu1 2.138(4) 4_556 ?
O3 Cu1 2.078(4) 5_656 ?
C1 N1 1.497(14) . ?
C1 C1 1.529(13) 2_545 ?
C1 N1 1.597(15) 4 ?
N1 C1 1.597(15) 4 ?
N1 N1 1.68(2) 4 ?
