#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/86/2218608.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218608
loop_
_publ_author_name
'Baggio, Sergio'
'Ibáñez, Andrés'
'Baggio, Ricardo'
_publ_section_title
;
 Cadmium sulfite hexahydrate revisited
;
_journal_coeditor_code           BR2070
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i43
_journal_page_last               i44
_journal_paper_doi               10.1107/S1600536808011409
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd4 (S O3)4 (H2 O)5], H2 O'
_chemical_formula_moiety         'Cd4 H10 O17 S4, H2 O'
_chemical_formula_sum            'Cd4 H12 O18 S4'
_chemical_formula_weight         877.94
_chemical_name_systematic
;
cadmium sulfite hexahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1406(3)
_cell_length_b                   10.5485(3)
_cell_length_c                   13.9329(4)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      1.92
_cell_volume                     1731.84(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31336
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.414
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.560
_refine_ls_extinction_coef       0.00228(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3959
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0174
_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)+(0.0143P)²+2.6649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                3922
_reflns_number_total             3959
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2070.cif
_cod_data_source_block           I
_cod_original_cell_volume        1731.82(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218608
_cod_database_fobs_code          2218608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cd Cd1 0.374818(15) 0.126886(17) 0.512881(12) 0.01034(5) Uani d . 1
Cd Cd2 0.126635(15) 0.392254(17) 0.488405(12) 0.00985(5) Uani d . 1
Cd Cd3 0.651371(15) 0.304514(17) 0.535886(13) 0.01196(5) Uani d . 1
Cd Cd4 0.251030(14) 0.282648(17) 0.748125(12) 0.00938(5) Uani d . 1
S S1 0.39723(5) 0.40991(6) 0.57849(4) 0.00932(11) Uani d . 1
O O11 0.30501(15) 0.49090(17) 0.51101(13) 0.0124(4) Uani d . 1
O O21 0.33019(15) 0.29972(16) 0.60990(13) 0.0126(4) Uani d . 1
O O31 0.45766(15) 0.34041(17) 0.50750(13) 0.0126(3) Uani d . 1
S S2 0.58417(5) 0.04129(6) 0.66523(4) 0.01119(12) Uani d . 1
O O12 0.58184(16) 0.10397(17) 0.56483(13) 0.0151(4) Uani d . 1
O O22 0.45763(15) 0.03386(19) 0.66270(13) 0.0167(4) Uani d . 1
O O32 0.61638(16) -0.09653(17) 0.64740(13) 0.0139(4) Uani d . 1
S S3 0.11611(5) 0.11583(6) 0.42209(4) 0.01077(12) Uani d . 1
O O13 0.20348(15) 0.03728(17) 0.49607(13) 0.0142(4) Uani d . 1
O O23 0.19010(15) 0.22405(17) 0.39362(13) 0.0131(4) Uani d . 1
O O33 0.04828(15) 0.18855(17) 0.48327(13) 0.0146(4) Uani d . 1
S S4 0.01096(5) 0.43144(6) 0.66480(4) 0.01148(12) Uani d . 1
O O14 -0.05477(15) 0.40529(17) 0.55726(13) 0.0144(4) Uani d . 1
O O24 -0.01213(16) 0.57150(18) 0.67606(13) 0.0166(4) Uani d . 1
O O34 0.13592(15) 0.42562(18) 0.65556(13) 0.0137(4) Uani d . 1
O O1W 0.81699(17) 0.20277(19) 0.57164(16) 0.0197(4) Uani d D 1
H H1WA 0.814(3) 0.1330(18) 0.546(3) 0.045(12) Uiso d D 1
H H1WB 0.868(2) 0.246(3) 0.559(3) 0.030(10) Uiso d D 1
O O2W 0.7011(2) 0.3753(2) 0.68995(16) 0.0286(5) Uani d D 1
H H2WA 0.693(3) 0.4504(13) 0.700(3) 0.045(12) Uiso d D 1
H H2WB 0.760(2) 0.347(3) 0.725(2) 0.037(11) Uiso d D 1
O O3W 0.61491(18) 0.2464(2) 0.37382(15) 0.0203(4) Uani d D 1
H H3WA 0.6757(19) 0.249(4) 0.358(3) 0.046(12) Uiso d D 1
H H3WB 0.586(3) 0.1767(18) 0.359(3) 0.034(11) Uiso d D 1
O O4W 0.36903(15) 0.11969(18) 0.80645(13) 0.0133(4) Uani d D 1
H H4WA 0.411(2) 0.101(4) 0.7709(19) 0.032(11) Uiso d D 1
H H4WB 0.405(2) 0.133(4) 0.8633(11) 0.034(11) Uiso d D 1
O O5W 0.12980(17) 0.1237(2) 0.68645(14) 0.0186(4) Uani d D 1
H H5WA 0.100(3) 0.132(4) 0.6275(9) 0.033(10) Uiso d D 1
H H5WB 0.082(2) 0.113(4) 0.718(2) 0.047(13) Uiso d D 1
O O6W 0.83535(18) 0.2464(2) 0.83907(16) 0.0233(4) Uani d D 1
H H6WA 0.861(3) 0.180(2) 0.822(3) 0.058(15) Uiso d D 1
H H6WB 0.885(3) 0.284(3) 0.879(3) 0.052(14) Uiso d D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O13 Cd1 O32 . 3_656 95.70(7)
O13 Cd1 O22 . . 96.10(7)
O32 Cd1 O22 3_656 . 135.43(6)
O13 Cd1 O21 . . 92.82(6)
O32 Cd1 O21 3_656 . 136.46(6)
O22 Cd1 O21 . . 85.53(6)
O13 Cd1 O12 . . 147.85(6)
O32 Cd1 O12 3_656 . 89.36(6)
O22 Cd1 O12 . . 59.93(6)
O21 Cd1 O12 . . 105.18(6)
O13 Cd1 O31 . . 138.85(6)
O32 Cd1 O31 3_656 . 89.02(6)
O22 Cd1 O31 . . 108.83(7)
O21 Cd1 O31 . . 58.40(6)
O12 Cd1 O31 . . 72.77(6)
O13 Cd1 O23 . . 58.36(6)
O32 Cd1 O23 3_656 . 70.94(6)
O22 Cd1 O23 . . 148.13(6)
O21 Cd1 O23 . . 77.80(6)
O12 Cd1 O23 . . 150.86(6)
O31 Cd1 O23 . . 85.29(6)
O13 Cd1 O12 . 3_656 81.22(6)
O32 Cd1 O12 3_656 3_656 55.66(6)
O22 Cd1 O12 . 3_656 84.10(6)
O21 Cd1 O12 . 3_656 167.41(6)
O12 Cd1 O12 . 3_656 75.58(6)
O31 Cd1 O12 . 3_656 132.23(5)
O23 Cd1 O12 . 3_656 107.85(5)
O34 Cd2 O14 . 3_566 93.39(6)
O34 Cd2 O33 . . 95.19(6)
O14 Cd2 O33 3_566 . 135.02(6)
O34 Cd2 O11 . . 88.74(6)
O14 Cd2 O11 3_566 . 84.47(6)
O33 Cd2 O11 . . 139.70(6)
O34 Cd2 O24 . 3_566 143.60(6)
O14 Cd2 O24 3_566 3_566 60.23(6)
O33 Cd2 O24 . 3_566 88.82(7)
O11 Cd2 O24 . 3_566 111.03(6)
O34 Cd2 O23 . . 134.72(6)
O14 Cd2 O23 3_566 . 131.44(6)
O33 Cd2 O23 . . 59.77(6)
O11 Cd2 O23 . . 89.63(6)
O24 Cd2 O23 3_566 . 77.64(6)
O34 Cd2 O14 . . 57.77(6)
O14 Cd2 O14 3_566 . 76.06(7)
O33 Cd2 O14 . . 71.77(6)
O11 Cd2 O14 . . 139.30(6)
O24 Cd2 O14 3_566 . 89.80(6)
O23 Cd2 O14 . . 129.84(6)
O34 Cd2 O21 . . 68.10(6)
O14 Cd2 O21 3_566 . 134.22(6)
O33 Cd2 O21 . . 89.52(6)
O11 Cd2 O21 . . 54.99(5)
O24 Cd2 O21 3_566 . 148.24(6)
O23 Cd2 O21 . . 74.20(6)
O14 Cd2 O21 . . 119.61(5)
O2W Cd3 O1W . . 85.69(8)
O2W Cd3 O3W . . 173.70(9)
O1W Cd3 O3W . . 92.38(8)
O2W Cd3 O31 . . 97.98(8)
O1W Cd3 O31 . . 160.09(7)
O3W Cd3 O31 . . 85.86(7)
O2W Cd3 O12 . . 99.36(8)
O1W Cd3 O12 . . 82.53(7)
O3W Cd3 O12 . . 86.31(7)
O31 Cd3 O12 . . 77.57(6)
O2W Cd3 O11 . 3_666 86.15(8)
O1W Cd3 O11 . 3_666 104.64(7)
O3W Cd3 O11 . 3_666 88.54(7)
O31 Cd3 O11 . 3_666 95.15(6)
O12 Cd3 O11 . 3_666 171.36(6)
O34 Cd4 O4W . . 166.47(7)
O34 Cd4 O5W . . 91.25(7)
O4W Cd4 O5W . . 82.57(8)
O34 Cd4 O32 . 2_656 103.74(7)
O4W Cd4 O32 . 2_656 84.65(7)
O5W Cd4 O32 . 2_656 162.15(7)
O34 Cd4 O23 . 4_566 103.74(6)
O4W Cd4 O23 . 4_566 88.31(6)
O5W Cd4 O23 . 4_566 89.67(7)
O32 Cd4 O23 2_656 4_566 77.53(6)
O34 Cd4 O21 . . 78.39(6)
O4W Cd4 O21 . . 90.23(6)
O5W Cd4 O21 . . 95.87(7)
O32 Cd4 O21 2_656 . 96.59(6)
O23 Cd4 O21 4_566 . 174.04(6)
O11 S1 O21 . . 103.67(10)
O11 S1 O31 . . 105.04(10)
O21 S1 O31 . . 100.83(10)
O22 S2 O32 . . 103.91(11)
O22 S2 O12 . . 101.66(10)
O32 S2 O12 . . 102.03(10)
O33 S3 O13 . . 105.97(10)
O33 S3 O23 . . 101.25(10)
O13 S3 O23 . . 102.63(10)
O24 S4 O14 . . 102.06(10)
O24 S4 O34 . . 104.78(11)
O14 S4 O34 . . 101.50(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O13 . 2.2452(18) y
Cd1 O32 3_656 2.2839(18) y
Cd1 O22 . 2.3065(18) y
Cd1 O21 . 2.4078(17) y
Cd1 O12 . 2.4542(18) y
Cd1 O31 . 2.4752(18) y
Cd1 O23 . 2.6544(18) y
Cd1 O12 3_656 2.7665(19) y
Cd2 O34 . 2.3311(18) y
Cd2 O14 3_566 2.3365(18) y
Cd2 O33 . 2.3440(18) y
Cd2 O11 . 2.3545(18) y
Cd2 O24 3_566 2.4074(18) y
Cd2 O23 . 2.4446(18) y
Cd2 O14 . 2.6091(18) y
Cd2 O21 . 2.8126(18) y
Cd3 O2W . 2.215(2) y
Cd3 O1W . 2.2272(19) y
Cd3 O3W . 2.278(2) y
Cd3 O31 . 2.3201(17) y
Cd3 O12 . 2.3482(18) y
Cd3 O11 3_666 2.3518(18) y
Cd4 O34 . 2.2412(18) y
Cd4 O4W . 2.2599(18) y
Cd4 O5W . 2.2601(19) y
Cd4 O32 2_656 2.2816(18) y
Cd4 O23 4_566 2.3203(17) y
Cd4 O21 . 2.3571(17) y
S1 O11 . 1.5364(18) ?
S1 O21 . 1.5416(18) ?
S1 O31 . 1.5504(18) ?
S2 O22 . 1.5302(19) ?
S2 O32 . 1.5410(18) ?
S2 O12 . 1.5413(18) ?
S3 O33 . 1.5269(18) ?
S3 O13 . 1.5323(18) ?
S3 O23 . 1.5618(18) ?
S4 O24 . 1.5189(19) ?
S4 O14 . 1.5435(18) ?
S4 O34 . 1.5544(18) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1WA O13 3_656 0.82(3) 1.88(2) 2.693(3) 170(4)
O1W H1WB O14 1_655 0.82(3) 1.93(2) 2.679(3) 151(3)
O2W H2WA O4W 2_656 0.82(3) 1.93(2) 2.719(3) 162(4)
O2W H2WB O6W . 0.82(3) 1.95(2) 2.681(3) 149(4)
O3W H3WA O6W 4_565 0.82(3) 2.02(2) 2.833(3) 172(4)
O3W H3WB O22 3_656 0.82(3) 2.29(2) 3.092(3) 168(4)
O4W H4WA O22 . 0.82(3) 1.87(2) 2.651(3) 159(3)
O4W H4WB O31 4_566 0.82(3) 1.98(2) 2.780(3) 167(3)
O5W H5WA O33 . 0.82(3) 2.05(2) 2.848(3) 167(4)
O5W H5WB O24 2_546 0.82(3) 1.92(2) 2.708(3) 162(4)
O6W H6WA O24 2_646 0.82(3) 2.16(2) 2.876(3) 146(4)
O6W H6WB O33 4_666 0.82(3) 2.18(2) 2.948(3) 157(4)
