#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004038.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_2004038
loop_
_publ_author_name
'Pascual, I.'
_publ_section_title
;
 Tetraamminebis(saccharinato-N)cadmium
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2028
_journal_page_last               2030
_journal_paper_doi               10.1107/S0108270195002903
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'Cd (C7 S N O3 H4)2 (N H3)4'
_chemical_formula_sum            'C14 H20 Cd N6 O6 S2'
_chemical_formula_weight         544.88
_chemical_name_common            Cd(Sacch)₂(NH₃)₄
_chemical_name_systematic
;
 Tetra-amminebis(1,2-benzisothiazol-3(2H)-one 1,1-dioxide)-N-cadmium
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.450(2)
_cell_length_b                   13.184(2)
_cell_length_c                   10.3880(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.25
_cell_measurement_theta_min      12.05
_cell_volume                     1002.0(3)
_computing_cell_refinement       'CAD-4 PC '
_computing_data_collection       'CAD-4 PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf--Nonius CAD4 four-circle'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0920
_diffrn_reflns_av_sigmaI/netI    0.2300
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -012
_diffrn_reflns_number            1898
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        9.9
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  10800
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  .87
_exptl_absorpt_correction_T_min  .85
_exptl_absorpt_correction_type
' empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       'well formed needles'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .04
_exptl_crystal_size_min          .04
_refine_diff_density_max         .607
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.2006
_refine_ls_R_factor_obs          .0651
_refine_ls_shift/esd_max         .007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0208P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1208
_refine_ls_wR_factor_obs         .0908
_reflns_number_observed          903
_reflns_number_total             1756
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            na1152.cif
_cod_data_source_block           cad4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0208P)^2^] where P = (Fo^2^+2F~c~^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^)+(0.0208P)^2^] where P = (Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1002.1(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004038
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.0326(6) 0.0336(6) 0.0318(6) 0.0018(10) 0.0090(5) 0.0002(10)
N1 0.020(5) 0.047(6) 0.028(5) 0.004(4) -0.001(4) -0.010(4)
C1 0.060(9) 0.027(6) 0.028(6) -0.003(6) 0.020(6) -0.006(5)
O1 0.034(5) 0.068(6) 0.040(4) -0.001(4) 0.010(4) -0.012(4)
C2 0.041(8) 0.031(7) 0.026(6) -0.001(6) 0.006(6) 0.003(5)
C3 0.029(8) 0.048(8) 0.045(8) -0.013(7) 0.004(6) 0.003(7)
C4 0.039(10) 0.041(9) 0.042(8) 0.001(7) -0.014(7) -0.004(6)
C5 0.060(9) 0.043(8) 0.025(7) 0.004(7) -0.002(8) -0.005(6)
C6 0.039(8) 0.047(8) 0.031(7) 0.015(7) 0.003(6) 0.004(6)
C7 0.026(7) 0.028(7) 0.020(6) 0.003(6) -0.005(5) -0.003(5)
S1 0.031(2) 0.048(2) 0.029(2) 0.008(2) 0.0060(14) -0.0068(14)
O2 0.048(5) 0.059(6) 0.048(5) 0.024(5) 0.000(4) -0.012(4)
O3 0.038(4) 0.067(6) 0.056(5) -0.017(4) 0.020(4) -0.006(4)
N2 0.065(8) 0.045(7) 0.045(7) -0.008(7) 0.021(7) -0.002(6)
N3 0.052(8) 0.042(7) 0.074(9) 0.016(7) -0.002(7) -0.006(6)
loop_
_atom_site_label
_atom_site_occupancy
_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_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Cd1 1 .0 .0 .0 .0323(3) Uani d S Cd
N1 1 .1754(11) .0787(6) .1945(7) .033(2) Uani d . N
C1 1 .3585(17) .0771(8) .2334(10) .037(3) Uani d . C
O1 1 .4664(10) .0489(5) .1638(7) .047(2) Uani d . O
C2 1 .4229(16) .1103(8) .3735(9) .033(3) Uani d . C
C3 1 .5954(16) .1146(10) .4475(12) .041(3) Uani d . C
H3 1 .672(15) .101(9) .408(10) .045(13) Uiso d . H
C4 1 .6182(19) .1448(9) .5751(12) .044(4) Uani d . C
H4 1 .761(16) .140(8) .633(11) .08(4) Uiso d . H
C5 1 .464(2) .1731(10) .6273(10) .044(3) Uani d . C
H5 1 .476(16) .189(8) .695(9) .045(13) Uiso d . H
C6 1 .2932(18) .1696(9) .5564(11) .040(3) Uani d . C
H6 1 .185(14) .192(7) .581(9) .045(13) Uiso d . H
C7 1 .2752(15) .1384(8) .4279(9) .026(3) Uani d . C
S1 1 .0748(4) .1177(2) .3102(2) .0361(8) Uani d . S
O2 1 -.0158(11) .2137(5) .2777(7) .053(2) Uani d . O
O3 1 -.0354(10) .0392(5) .3493(7) .052(2) Uani d . O
N2 1 -0.1952(16) -.0860(9) .1122(11) .050(3) Uani d . N
H22 1 -0.205(15) -.055(8) .177(10) .045(13) Uiso d . H
H21 1 -0.113(15) -0.160(8) .181(10) .08(4) Uiso d . H
H23 1 -0.290(15) -.094(10) .087(12) .045(13) Uiso d . H
N3 1 .2147(17) -0.1313(8) .0250(12) .058(3) Uani d . N
H31 1 .197(16) -0.184(8) .055(10) .045(13) Uiso d . H
H32 1 .314(13) -0.100(8) .079(9) .045(13) Uiso d . H
H33 1 .247(13) -0.166(8) -.067(9) .045(13) Uiso d . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0033 .0016
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0061 .0033
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0106 .0060
S S 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .1246 .1234
Cd Cd 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.8075 1.2024
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
_geom_angle_publ_flag
N2 Cd1 N3 . . 93.6(4) yes
N2 Cd1 N3 3 . 86.4(4) no
N2 Cd1 N1 . 3 85.4(3) no
N3 Cd1 N1 . 3 91.5(4) no
N2 Cd1 N1 . . 94.6(3) yes
N3 Cd1 N1 . . 88.5(4) yes
C1 N1 S1 . . 111.6(7) no
C1 N1 Cd1 . . 126.8(7) no
S1 N1 Cd1 . . 120.3(4) no
O1 C1 N1 . . 124.3(10) no
O1 C1 C2 . . 121.9(11) no
N1 C1 C2 . . 113.8(10) no
C3 C2 C7 . . 119.8(10) no
C3 C2 C1 . . 130.3(11) no
C7 C2 C1 . . 109.9(10) no
C4 C3 C2 . . 119.3(12) no
C4 C3 H3 . . 127.(9) no
C2 C3 H3 . . 114.(8) no
C3 C4 C5 . . 119.4(11) no
C3 C4 H4 . . 116.(6) no
C5 C4 H4 . . 125.(6) no
C6 C5 C4 . . 122.3(11) no
C6 C5 H5 . . 118.(10) no
C4 C5 H5 . . 119.(10) no
C5 C6 C7 . . 116.7(11) no
C5 C6 H6 . . 128.(6) no
C7 C6 H6 . . 115.(6) no
C6 C7 C2 . . 122.5(10) no
C6 C7 S1 . . 129.3(10) no
C2 C7 S1 . . 108.1(7) no
O3 S1 O2 . . 115.7(5) no
O3 S1 N1 . . 110.7(5) no
O2 S1 N1 . . 111.6(5) no
O3 S1 C7 . . 111.8(5) no
O2 S1 C7 . . 108.9(5) no
N1 S1 C7 . . 96.6(5) no
Cd1 N2 H22 . . 110.(8) no
Cd1 N2 H21 . . 112.(5) no
H22 N2 H21 . . 92.(8) no
Cd1 N2 H23 . . 124.(10) no
H22 N2 H23 . . 99.(10) no
H21 N2 H23 . . 115.(10) no
Cd1 N3 H31 . . 123.(9) no
Cd1 N3 H32 . . 100.(6) no
H31 N3 H32 . . 109.(10) no
Cd1 N3 H33 . . 117.(5) no
H31 N3 H33 . . 94.(10) no
H32 N3 H33 . . 115.(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N2 2.324(11) yes
Cd1 N3 2.338(11) yes
Cd1 N1 2.423(8) yes
N1 C1 1.348(13) no
N1 S1 1.615(8) no
C1 O1 1.236(11) no
C1 C2 1.510(13) no
C2 C3 1.368(15) no
C2 C7 1.379(14) no
C3 C4 1.36(2) no
C3 H3 0.78(10) no
C4 C5 1.41(2) no
C4 H4 1.12(11) no
C5 C6 1.35(2) no
C5 H5 0.73(9) no
C6 C7 1.379(13) no
C6 H6 0.94(10) no
C7 S1 1.763(10) no
S1 O3 1.427(7) no
S1 O2 1.444(7) no
N2 H22 0.80(9) no
N2 H21 1.30(11) no
N2 H23 0.71(10) no
N3 H31 0.78(10) no
N3 H32 0.94(9) no
N3 H33 1.12(9) no
