#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011074.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_2011074
loop_
_publ_author_name
'Harvey, Miguel'
'Baggio, Sergio'
'Suescun, Leopoldo'
'Baggio, Ricardo F.'
_publ_section_title
;catena-Poly[[diaqua(1,10-phenanthroline-N,N')cadmium(II)]-μ-(sulfato-O:O')]
 and
 catena-poly[[diaqua(2,9-dimethyl-1,10-phenanthroline-N,N')cadmium(II)]-μ-(sulfato-O:O')]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              811
_journal_page_last               813
_journal_paper_doi               10.1107/S010827010000617X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cd (SO4 )(C12 H8 N2 )(H2 O)2 ]'
_chemical_formula_moiety         'C12 H12 Cd N2 O6 S'
_chemical_formula_sum            'C12 H12 Cd N2 O6 S'
_chemical_formula_weight         424.70
_chemical_name_systematic
;
Catena-poly[[diaqua(phenanthroline-N,N')cadmium(II)-μ-(sulfato-
O:O')]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3520(10)
_cell_length_b                   20.083(2)
_cell_length_c                   6.828(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1419.5(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material
;
PARST (Nardelli, 1983) and CSD (Allen & Kennard, 1993)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC7S Difractometer'
_diffrn_measurement_method       ω/2θ
_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  .016
_diffrn_reflns_av_sigmaI/netI    .050
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2536
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.72
_exptl_absorpt_correction_T_max  .80
_exptl_absorpt_correction_T_min  .57
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;(MSC/AFC Diffractometer Control Software; Molecular Structure Corporation,
 1988)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             840
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         .65
_refine_diff_density_min         -.78
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   -.01(4)
_refine_ls_extinction_coef       .0042(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      .994
_refine_ls_R_factor_all          .032
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          <0.01
_refine_ls_shift/su_mean         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.047P)²+0.415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .076
_reflns_number_gt                2084
_reflns_number_total             2348
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bk1526.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (49
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (68 times).

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^)+(0.047P)^2^+0.415P] where P=(Fo^2^+2Fc^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^)+(0.047P)^2^+0.415P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd1 .00245(2) -.159722(11) -.76384(3) .02405(11) Uani d . 1 . . Cd
S1 .01991(8) -.20778(5) -.26040(12) .02519(19) Uani d . 1 . . S
O1 .1423(3) -.23963(16) -.3174(5) .0409(7) Uani d . 1 . . O
O2 -.0697(3) -.26019(17) -.1985(6) .0501(8) Uani d . 1 . . O
O3 -.0324(3) -.17139(19) -.4291(4) .0470(9) Uani d . 1 . . O
O4 .0422(4) -.16136(15) -.0982(4) .0419(8) Uani d . 1 . . O
N1 -.1686(3) -.08368(14) -.7813(6) .0252(7) Uani d . 1 . . N
N2 .0892(3) -.05366(15) -.7541(5) .0257(7) Uani d . 1 . . N
C1 -.2948(3) -.09817(19) -.7861(8) .0327(9) Uani d . 1 . . C
H1B -.3202 -.1426 -.7830 .039 Uiso d R 1 . . H
C2 -.3898(4) -.0490(2) -.7953(8) .0359(9) Uani d . 1 . . C
H2B -.4767 -.0606 -.7999 .043 Uiso d R 1 . . H
C3 -.3546(4) .01590(19) -.7972(7) .0347(9) Uani d . 1 . . C
H3A -.4175 .0490 -.8007 .042 Uiso d R 1 . . H
C4 -.2238(4) .03368(19) -.7927(7) .0280(8) Uani d . 1 . . C
C5 -.1811(4) .10127(19) -.7965(9) .0388(11) Uani d . 1 . . C
H5A -.2415 .1355 -.8027 .047 Uiso d R 1 . . H
C6 -.0535(4) .11604(19) -.7910(9) .0432(11) Uani d . 1 . . C
H6A -.0272 .1602 -.7989 .052 Uiso d R 1 . . H
C7 .0422(4) .06442(18) -.7737(7) .0319(8) Uani d . 1 . . C
C8 .1749(4) .0772(2) -.7581(8) .0413(12) Uani d . 1 . . C
H8A .2049 .1209 -.7590 .050 Uiso d R 1 . . H
C9 .2593(4) .0267(2) -.7393(8) .0442(12) Uani d . 1 . . C
H9A .3473 .0351 -.7272 .053 Uiso d R 1 . . H
C10 .2135(4) -.0386(2) -.7399(7) .0363(10) Uani d . 1 . . C
H10A .2730 -.0731 -.7299 .044 Uiso d R 1 . . H
C11 .0024(3) -.00271(18) -.7717(5) .0251(7) Uani d . 1 . . C
C12 -.1329(3) -.01841(17) -.7838(6) .0242(7) Uani d . 1 . . C
O1W .1878(4) -.2119(3) -.6906(6) .0729(15) Uani d D 1 . . O
O2W -.1186(3) -.25042(16) -.8191(5) .0344(7) Uani d D 1 . . O
H1WA .176(6) -.220(3) -.581(6) .081(7) Uiso d D 1 . . H
H2WA -.110(5) -.251(3) -.930(5) .085(7) Uiso d D 1 . . H
H1WB .261(4) -.214(4) -.712(11) .145(11) Uiso d D 1 . . H
H2WB -.188(4) -.247(3) -.788(8) .064(8) Uiso d D 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1W Cd1 O2W . . 97.83(18) n
O1W Cd1 N2 . . 95.27(17) n
O2W Cd1 N2 . . 165.87(11) n
O1W Cd1 O4 . 1_554 93.50(14) n
O2W Cd1 O4 . 1_554 85.53(11) n
N2 Cd1 O4 . 1_554 88.42(11) n
O1W Cd1 O3 . . 82.33(12) n
O2W Cd1 O3 . . 89.82(13) n
N2 Cd1 O3 . . 97.18(13) n
O4 Cd1 O3 1_554 . 173.29(13) n
O1W Cd1 N1 . . 164.39(18) n
O2W Cd1 N1 . . 95.65(10) n
N2 Cd1 N1 . . 72.20(10) n
O4 Cd1 N1 1_554 . 95.37(13) n
O3 Cd1 N1 . . 89.89(12) n
O2 S1 O4 . . 109.81(19) n
O2 S1 O3 . . 110.5(2) n
O4 S1 O3 . . 109.5(2) n
O2 S1 O1 . . 108.0(2) n
O4 S1 O1 . . 109.9(2) n
O3 S1 O1 . . 109.07(18) n
S1 O3 Cd1 . . 139.81(18) n
S1 O4 Cd1 . 1_556 136.43(18) n
C1 N1 C12 . . 118.3(3) n
C1 N1 Cd1 . . 126.7(2) n
C12 N1 Cd1 . . 115.0(2) n
C10 N2 C11 . . 118.3(3) n
C10 N2 Cd1 . . 126.1(3) n
C11 N2 Cd1 . . 115.6(2) n
N1 C1 C2 . . 122.4(3) n
C3 C2 C1 . . 119.5(4) n
C2 C3 C4 . . 120.4(4) n
C3 C4 C12 . . 117.2(3) n
C3 C4 C5 . . 122.8(4) n
C12 C4 C5 . . 120.0(3) n
C6 C5 C4 . . 120.7(4) n
C5 C6 C7 . . 121.0(4) n
C8 C7 C11 . . 117.4(4) n
C8 C7 C6 . . 123.3(4) n
C11 C7 C6 . . 119.3(4) n
C9 C8 C7 . . 120.4(4) n
C8 C9 C10 . . 119.2(4) n
N2 C10 C9 . . 123.0(4) n
N2 C11 C7 . . 121.7(3) n
N2 C11 C12 . . 118.7(3) n
C7 C11 C12 . . 119.6(3) n
N1 C12 C4 . . 122.3(3) n
N1 C12 C11 . . 118.3(3) n
C4 C12 C11 . . 119.4(3) n
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 O1W . 2.243(3) y
Cd1 O2W . 2.243(3) y
Cd1 N2 . 2.312(3) y
Cd1 O4 1_554 2.320(3) y
Cd1 O3 . 2.326(3) y
Cd1 N1 . 2.341(3) y
S1 O2 . 1.466(3) y
S1 O4 . 1.466(3) y
S1 O3 . 1.468(3) y
S1 O1 . 1.472(3) y
N1 C1 . 1.339(4) n
N1 C12 . 1.362(4) n
N2 C10 . 1.326(5) n
N2 C11 . 1.367(4) n
C1 C2 . 1.395(5) n
C2 C3 . 1.354(6) n
C3 C4 . 1.400(5) n
C4 C12 . 1.409(5) n
C4 C5 . 1.428(5) n
C5 C6 . 1.354(6) n
C6 C7 . 1.439(6) n
C7 C8 . 1.402(5) n
C7 C11 . 1.410(5) n
C8 C9 . 1.345(6) n
C9 C10 . 1.395(6) n
C11 C12 . 1.438(4) n
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 O1 1_555 .77(4) 1.87(4) 2.650(6) 178(4)
O1W H1WB O2 4_544 .77(4) 1.92(4) 2.681(5) 165(4)
O2W H2WB O1 4_444 .75(3) 1.91(4) 2.652(4) 166(3)
O2W H2WA O2 1_554 .76(3) 1.89(3) 2.647(5) 172(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 S1 O3 Cd1 . . -108.0(4) n
O4 S1 O3 Cd1 . . 130.9(4) n
O1 S1 O3 Cd1 . . 10.6(4) n
O1W Cd1 O3 S1 . . -13.6(4) n
O2W Cd1 O3 S1 . . 84.4(4) n
N2 Cd1 O3 S1 . . -107.9(4) n
O4 Cd1 O3 S1 1_554 . 38.3(12) n
N1 Cd1 O3 S1 . . -180.0(4) n
O2 S1 O4 Cd1 . 1_556 13.2(4) n
O3 S1 O4 Cd1 . 1_556 134.7(3) n
O1 S1 O4 Cd1 . 1_556 -105.5(3) n
O1W Cd1 N1 C1 . . -139.2(5) n
O2W Cd1 N1 C1 . . 10.5(4) n
N2 Cd1 N1 C1 . . -176.9(4) n
O4 Cd1 N1 C1 1_554 . 96.5(4) n
O3 Cd1 N1 C1 . . -79.3(4) n
O1W Cd1 N1 C12 . . 39.9(7) n
O2W Cd1 N1 C12 . . -170.5(3) n
N2 Cd1 N1 C12 . . 2.1(3) n
O4 Cd1 N1 C12 1_554 . -84.5(3) n
O3 Cd1 N1 C12 . . 99.7(3) n
O1W Cd1 N2 C10 . . 9.1(4) n
O2W Cd1 N2 C10 . . -148.9(5) n
O4 Cd1 N2 C10 1_554 . -84.3(4) n
O3 Cd1 N2 C10 . . 92.0(4) n
N1 Cd1 N2 C10 . . 179.6(4) n
O1W Cd1 N2 C11 . . -173.3(3) n
O2W Cd1 N2 C11 . . 28.8(6) n
O4 Cd1 N2 C11 1_554 . 93.4(3) n
O3 Cd1 N2 C11 . . -90.4(3) n
N1 Cd1 N2 C11 . . -2.8(2) n
C12 N1 C1 C2 . . .6(7) n
Cd1 N1 C1 C2 . . 179.6(4) n
N1 C1 C2 C3 . . -.8(8) n
C1 C2 C3 C4 . . .9(8) n
C2 C3 C4 C12 . . -.7(7) n
C2 C3 C4 C5 . . 179.3(5) n
C3 C4 C5 C6 . . 179.7(5) n
C12 C4 C5 C6 . . -.2(8) n
C4 C5 C6 C7 . . -2.4(9) n
C5 C6 C7 C8 . . -176.9(6) n
C5 C6 C7 C11 . . 2.9(8) n
C11 C7 C8 C9 . . -.9(8) n
C6 C7 C8 C9 . . 179.0(5) n
C7 C8 C9 C10 . . 1.4(8) n
C11 N2 C10 C9 . . .9(7) n
Cd1 N2 C10 C9 . . 178.5(3) n
C8 C9 C10 N2 . . -1.4(8) n
C10 N2 C11 C7 . . -.4(6) n
Cd1 N2 C11 C7 . . -178.2(3) n
C10 N2 C11 C12 . . -178.9(4) n
Cd1 N2 C11 C12 . . 3.2(4) n
C8 C7 C11 N2 . . .3(6) n
C6 C7 C11 N2 . . -179.5(4) n
C8 C7 C11 C12 . . 178.9(4) n
C6 C7 C11 C12 . . -.9(6) n
C1 N1 C12 C4 . . -.5(6) n
Cd1 N1 C12 C4 . . -179.6(3) n
C1 N1 C12 C11 . . 177.8(4) n
Cd1 N1 C12 C11 . . -1.3(5) n
C3 C4 C12 N1 . . .5(6) n
C5 C4 C12 N1 . . -179.5(5) n
C3 C4 C12 C11 . . -177.8(4) n
C5 C4 C12 C11 . . 2.2(7) n
N2 C11 C12 N1 . . -1.3(6) n
C7 C11 C12 N1 . . -179.9(4) n
N2 C11 C12 C4 . . 177.0(4) n
C7 C11 C12 C4 . . -1.6(6) n
