#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004841.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_2004841
loop_
_publ_author_name
'Gunderman, B. J.'
'Squattrito, P. J.'
'Dubey, S. N.'
_publ_section_title
;
 Copper and Manganese Sulfanilate Hydrates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1131
_journal_page_last               1134
_journal_paper_doi               10.1107/S0108270195015150
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C6 H6 N1 O3 S1)2(H2 O1)2], 2H2 O1'
_chemical_formula_moiety         Cu(H2NC6H4SO3)2.4H2O
_chemical_formula_structural     '[Cu(H2NC6H4SO3)2(H2O)2].2H2O'
_chemical_formula_sum            'C12 H20 Cu N2 O10 S2'
_chemical_formula_weight         479.96
_chemical_name_systematic
;
copper(II) 4-aminobenzenesulfonate tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 116.670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.428(2)
_cell_length_b                   17.376(2)
_cell_length_c                   7.632(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      23.6
_cell_volume                     880.3(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1991)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1725
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0.61
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   'empirical via \y scans of three reflections'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.46
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_obs          0.025
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/σ²(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0288
_refine_ls_wR_factor_obs         0.028
_reflns_number_observed          1311
_reflns_number_total             1600
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            bk1192.cif
_cod_data_source_block           CuH2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        880.2(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H20 Cu1 N2 O10 S2 '
_cod_database_code               2004841
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
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
Cu(1) 0.0193(3) 0.0150(3) 0.0218(3) 0.0003(2) 0.0099(2) 0.0013(2)
S(1) 0.0209(4) 0.0140(3) 0.0186(4) 0.0013(3) 0.0108(3) 0.0000(3)
O(1) 0.0230(10) 0.0190(10) 0.0240(10) 0.0037(9) 0.0093(10) 0.0039(9)
O(2) 0.0400(10) 0.0230(10) 0.0250(10) 0.0014(10) 0.0220(10) -0.0029(9)
O(3) 0.0230(10) 0.0180(10) 0.0320(10) -0.0017(9) 0.0130(10) -0.0021(9)
O(4) 0.0250(10) 0.0450(10) 0.0230(10) -0.0110(10) 0.0110(10) 0.0050(10)
O(5) 0.0250(10) 0.055(2) 0.046(2) 0.0060(10) 0.0180(10) 0.0220(10)
N(1) 0.0210(10) 0.0170(10) 0.0220(10) -0.0010(10) 0.0100(10) -0.0030(10)
C(1) 0.021(2) 0.0130(10) 0.0160(10) 0.0020(10) 0.0070(10) 0.0010(10)
C(2) 0.023(2) 0.023(2) 0.027(2) 0.0020(10) 0.0160(10) 0.0000(10)
C(3) 0.023(2) 0.017(2) 0.027(2) -0.0050(10) 0.0130(10) 0.0000(10)
C(4) 0.022(2) 0.0130(10) 0.0140(10) 0.0030(10) 0.0050(10) 0.0010(10)
C(5) 0.025(2) 0.022(2) 0.033(2) 0.0030(10) 0.020(2) -0.0010(10)
C(6) 0.026(2) 0.017(2) 0.033(2) -0.0020(10) 0.018(2) 0.0000(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Cu(1) 1 0 1 .01840(10) Uij
S(1) .65933(10) .39764(4) .94552(10) .0171(2) Uij
O(1) .4928(3) .42290(10) .7608(3) .0228(5) Uij
O(2) .6018(3) .39730(10) 1.1049(3) .0265(6) Uij
O(3) .8423(3) .44198(10) .9927(3) .0240(6) Uij
O(4) 1.2304(3) .05590(10) .9925(3) .0313(7) Uij
O(5) .6090(4) .0669(2) .2587(4) .0413(8) Uij
N(1) .8138(4) .07400(10) .7860(4) .0201(7) Uij
C(1) .7124(4) .3013(2) .9106(4) .0170(7) Uij
C(2) .5906(4) .2422(2) .9180(4) .0228(8) Uij
C(3) .6266(4) .1675(2) .8804(4) .0217(8) Uij
C(4) .7829(4) .1516(2) .8337(4) .0177(7) Uij
C(5) .9079(4) .2103(2) .8325(4) .0241(9) Uij
C(6) .8727(4) .2854(2) .8698(4) .0238(8) Uij
H(1) .866(4) .076(2) .712(4) .0213 Uij
H(2) .700(4) .054(2) .728(4) .0213 Uij
H(3) .485(4) .254(2) .942(4) .0256 Uij
H(4) .552(4) .129(2) .873(4) .0254 Uij
H(5) 1.016(4) .199(2) .807(4) .0265 Uij
H(6) .961(4) .323(2) .872(4) .0272 Uij
H(7) 1.220(5) .064(2) .894(5) .0347 Uij
H(8) 1.356(5) .059(2) 1.082(5) .0347 Uij
H(9) .707(5) .071(2) .245(5) .0495 Uij
H(10) .625(5) .030(2) .327(5) .0495 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 'International Tables'
H 0.000 0.000 'International Tables'
O 0.008 0.006 'International Tables'
N 0.004 0.003 'International Tables'
S 0.110 0.124 'International Tables'
Cu 0.263 1.266 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 6 0
1 2 2
-1 4 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(4) Cu(1) O(4) ? ? 180.0000 no
O(4) Cu(1) N(1) ? 3_757 92.70(10) yes
N(1) Cu(1) N(1) ? ? 180.0000 no
O(4) Cu(1) O(1) ? 4_555 95.18(8) yes
N(1) Cu(1) O(1) ? 4_555 92.98(8) yes
O(1) S(1) O(2) ? ? 111.50(10) yes
O(1) S(1) O(3) ? ? 111.70(10) yes
O(1) S(1) C(1) ? ? 106.70(10) yes
O(2) S(1) O(3) ? ? 112.60(10) yes
O(2) S(1) C(1) ? ? 106.90(10) yes
O(3) S(1) C(1) ? ? 106.90(10) yes
Cu(1) N(1) C(4) ? ? 120.8(2) yes
Cu(1) O(1) S(1) 4_555 4_555 129.50(10) yes
S(1) C(1) C(2) ? ? 120.1(2) no
S(1) C(1) C(6) ? ? 119.6(2) no
C(2) C(1) C(6) ? ? 120.2(3) no
C(1) C(2) C(3) ? ? 119.8(3) no
C(2) C(3) C(4) ? ? 120.2(3) no
N(1) C(4) C(3) ? ? 119.8(2) no
N(1) C(4) C(5) ? ? 120.4(3) no
C(3) C(4) C(5) ? ? 119.8(3) no
C(4) C(5) C(6) ? ? 120.3(3) no
C(1) C(6) C(5) ? ? 119.6(3) no
Cu(1) O(4) H(7) . . 115(3) no
Cu(1) O(4) H(8) . . 129(2) no
H(7) O(4) H(8) . . 112(3) no
H(9) O(5) H(10) . . 106(4) no
Cu(1) N(1) H(1) . . 103(2) no
Cu(1) N(1) H(2) . . 109(2) no
C(4) N(1) H(1) . . 109(2) no
C(4) N(1) H(2) . . 106(2) no
H(1) N(1) H(2) . . 109(3) no
C(1) C(2) H(3) . . 119(2) no
C(3) C(2) H(3) . . 121(2) no
C(2) C(3) H(4) . . 125(2) no
C(4) C(3) H(4) . . 115(2) no
C(4) C(5) H(5) . . 119(2) no
C(6) C(5) H(5) . . 120(2) no
C(1) C(6) H(6) . . 122(2) no
C(5) C(6) H(6) . . 118(2) no
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
Cu(1) O(4) ? 1.991(2) yes
Cu(1) N(1) ? 2.050(2) yes
Cu(1) O(1) 4_555 2.420(2) yes
S(1) O(1) ? 1.465(2) yes
S(1) O(2) ? 1.459(2) yes
S(1) O(3) ? 1.460(2) yes
S(1) C(1) ? 1.767(3) yes
N(1) C(4) ? 1.442(3) yes
C(1) C(2) ? 1.387(4) no
C(1) C(6) ? 1.387(4) no
C(2) C(3) ? 1.382(4) no
C(3) C(4) ? 1.386(4) no
C(4) C(5) ? 1.382(4) no
C(5) C(6) ? 1.385(4) no
O(4) H(7) . 0.73(3) no
O(4) H(8) . 0.88(3) no
O(5) H(9) . 0.78(3) no
O(5) H(10) . 0.81(3) no
N(1) H(1) . 0.82(3) no
N(1) H(2) . 0.83(3) no
C(2) H(3) . 0.91(3) no
C(3) H(4) . 0.86(3) no
C(5) H(5) . 0.93(3) no
C(6) H(6) . 0.92(3) no
