#------------------------------------------------------------------------------
#$Date: 2018-10-05 14:19:55 +0200 (vie 05 de oct de 2018) $
#$Revision: 211332 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/21/2212196.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_2212196
loop_
_publ_author_name
'An, Zhe'
'Wu, Yan-Li'
'Lin, Feng'
'Zhu, Ling'
_publ_section_title
;
 Triaqua(1,10-phenanthroline)sulfatocopper(II) monohydrate
;
_journal_coeditor_code           HB2258
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m477
_journal_page_last               m478
_journal_paper_doi               10.1107/S1600536807000591
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (S O4) (C12 H8 N2) (H2 O)3], H2 O'
_chemical_formula_moiety         'C12 H14 Cu N2 O7 S, H2 O'
_chemical_formula_sum            'C12 H16 Cu N2 O8 S'
_chemical_formula_weight         411.87
_chemical_name_systematic
;
Triaqua(1,10-phenanthroline)sulfatocopper(II) monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.9340(10)
_cell_angle_beta                 92.1490(10)
_cell_angle_gamma                104.3190(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9908(7)
_cell_length_b                   8.5918(7)
_cell_length_c                   11.5799(9)
_cell_measurement_reflns_used    3806
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.63
_cell_volume                     769.02(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       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  0.0102
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3923
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0295
_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)+(0.0488P)²+0.9465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                2681
_reflns_number_total             2754
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2258.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2212196
_cod_database_fobs_code          2212196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu Cu1 0.30191(4) 0.73753(3) 0.80384(2) 0.01995(12) Uani d . 1
S S1 0.71978(7) 0.94251(7) 0.84582(5) 0.01918(16) Uani d . 1
O O1W 0.3754(2) 0.7171(2) 0.97358(15) 0.0247(4) Uani d D 1
H H1W1 0.4795(17) 0.771(3) 0.976(3) 0.037 Uiso d D 1
H H1W2 0.318(3) 0.758(3) 1.020(2) 0.037 Uiso d D 1
O O2W 0.1984(2) 0.9298(2) 0.84087(17) 0.0253(4) Uani d D 1
H H2W1 0.0893(14) 0.913(4) 0.833(3) 0.038 Uiso d D 1
H H2W2 0.235(3) 0.993(3) 0.899(2) 0.038 Uiso d D 1
O O3W 0.0624(2) 0.5833(2) 0.84191(16) 0.0247(4) Uani d D 1
H H3W1 0.081(4) 0.500(2) 0.870(2) 0.037 Uiso d D 1
H H3W2 0.012(4) 0.630(3) 0.890(2) 0.037 Uiso d D 1
O O4W 0.0720(3) 0.3069(2) 0.9586(2) 0.0336(5) Uani d D 1
H H4W1 0.154(3) 0.266(4) 0.976(3) 0.050 Uiso d D 1
H H4W2 -0.013(3) 0.237(3) 0.928(3) 0.050 Uiso d D 1
O O1 0.5511(2) 0.8914(2) 0.78070(16) 0.0266(4) Uani d . 1
O O2 0.8542(3) 0.8910(3) 0.78394(18) 0.0349(5) Uani d . 1
O O3 0.7034(2) 0.8709(2) 0.96266(16) 0.0268(4) Uani d . 1
O O4 0.7670(3) 1.1196(2) 0.86395(17) 0.0288(4) Uani d . 1
N N1 0.3684(3) 0.5310(3) 0.74336(18) 0.0198(4) Uani d . 1
N N2 0.2322(3) 0.7403(3) 0.63026(18) 0.0198(4) Uani d . 1
C C1 0.1727(3) 0.8502(3) 0.5741(2) 0.0270(6) Uani d . 1
H H1 0.1597 0.9409 0.6153 0.032 Uiso calc R 1
C C2 0.1290(4) 0.8336(4) 0.4552(3) 0.0338(7) Uani d . 1
H H2 0.0921 0.9144 0.4182 0.041 Uiso calc R 1
C C3 0.1409(4) 0.6982(4) 0.3936(2) 0.0326(7) Uani d . 1
H H3 0.1099 0.6854 0.3150 0.039 Uiso calc R 1
C C4 0.2006(3) 0.5783(3) 0.4506(2) 0.0250(6) Uani d . 1
C C5 0.2203(4) 0.4327(4) 0.3937(2) 0.0312(6) Uani d . 1
H H5 0.1854 0.4110 0.3160 0.037 Uiso calc R 1
C C6 0.2886(4) 0.3273(3) 0.4511(2) 0.0295(6) Uani d . 1
H H6 0.3022 0.2352 0.4120 0.035 Uiso calc R 1
C C7 0.3405(3) 0.3545(3) 0.5712(2) 0.0245(6) Uani d . 1
C C8 0.4160(4) 0.2511(3) 0.6356(3) 0.0295(6) Uani d . 1
H H8 0.4330 0.1575 0.6006 0.035 Uiso calc R 1
C C9 0.4641(4) 0.2883(3) 0.7491(3) 0.0322(6) Uani d . 1
H H9 0.5134 0.2201 0.7922 0.039 Uiso calc R 1
C C10 0.4390(4) 0.4300(3) 0.8006(2) 0.0276(6) Uani d . 1
H H10 0.4731 0.4544 0.8781 0.033 Uiso calc R 1
C C11 0.3200(3) 0.4938(3) 0.6302(2) 0.0189(5) Uani d . 1
C C12 0.2481(3) 0.6075(3) 0.5688(2) 0.0193(5) Uani d . 1
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'
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'
Cu Cu 0.3201 1.2651 '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_publ_flag
O1W Cu1 O2W 93.57(8) ?
O1W Cu1 N2 175.38(8) ?
O2W Cu1 N2 90.96(8) ?
O1W Cu1 N1 95.12(8) ?
O2W Cu1 N1 169.29(8) ?
N2 Cu1 N1 80.27(8) y
O1W Cu1 O3W 85.94(8) ?
O2W Cu1 O3W 88.26(8) ?
N2 Cu1 O3W 93.27(8) ?
N1 Cu1 O3W 86.13(8) ?
O1W Cu1 O1 89.02(7) ?
O2W Cu1 O1 92.16(8) ?
N2 Cu1 O1 91.74(8) ?
N1 Cu1 O1 94.23(8) ?
O3W Cu1 O1 174.97(7) ?
O2 S1 O1 110.91(12) ?
O2 S1 O4 110.00(12) ?
O1 S1 O4 109.34(12) ?
O2 S1 O3 109.75(12) ?
O1 S1 O3 109.02(11) ?
O4 S1 O3 107.76(11) ?
Cu1 O1W H1W1 102(2) ?
Cu1 O1W H1W2 112(2) ?
H1W1 O1W H1W2 110.1(16) ?
Cu1 O2W H2W1 117(2) ?
Cu1 O2W H2W2 121(2) ?
H2W1 O2W H2W2 109.7(16) ?
Cu1 O3W H3W1 108(2) ?
Cu1 O3W H3W2 110(2) ?
H3W1 O3W H3W2 110.1(16) ?
H4W1 O4W H4W2 110.8(17) ?
S1 O1 Cu1 137.73(12) ?
C10 N1 C11 117.9(2) ?
C10 N1 Cu1 129.48(18) ?
C11 N1 Cu1 112.51(16) ?
C1 N2 C12 118.0(2) ?
C1 N2 Cu1 129.16(19) ?
C12 N2 Cu1 112.84(16) ?
N2 C1 C2 122.3(3) ?
N2 C1 H1 118.9 ?
C2 C1 H1 118.9 ?
C3 C2 C1 119.9(3) ?
C3 C2 H2 120.1 ?
C1 C2 H2 120.1 ?
C2 C3 C4 119.3(3) ?
C2 C3 H3 120.3 ?
C4 C3 H3 120.3 ?
C12 C4 C3 117.1(3) ?
C12 C4 C5 119.1(3) ?
C3 C4 C5 123.8(3) ?
C6 C5 C4 121.1(2) ?
C6 C5 H5 119.5 ?
C4 C5 H5 119.5 ?
C5 C6 C7 121.2(3) ?
C5 C6 H6 119.4 ?
C7 C6 H6 119.4 ?
C11 C7 C8 116.6(2) ?
C11 C7 C6 119.3(3) ?
C8 C7 C6 124.0(2) ?
C9 C8 C7 119.9(2) ?
C9 C8 H8 120.0 ?
C7 C8 H8 120.0 ?
C8 C9 C10 119.5(3) ?
C8 C9 H9 120.3 ?
C10 C9 H9 120.3 ?
N1 C10 C9 122.7(3) ?
N1 C10 H10 118.6 ?
C9 C10 H10 118.6 ?
N1 C11 C7 123.4(2) ?
N1 C11 C12 116.9(2) ?
C7 C11 C12 119.6(2) ?
N2 C12 C4 123.3(2) ?
N2 C12 C11 117.0(2) ?
C4 C12 C11 119.7(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1W 2.0559(18) y
Cu1 O2W 2.0619(18) y
Cu1 N2 2.068(2) y
Cu1 N1 2.081(2) y
Cu1 O3W 2.1122(19) y
Cu1 O1 2.1323(18) y
S1 O2 1.4608(19) ?
S1 O1 1.4787(18) ?
S1 O4 1.4796(19) ?
S1 O3 1.502(2) ?
O1W H1W1 0.845(10) ?
O1W H1W2 0.843(10) ?
O2W H2W1 0.848(10) ?
O2W H2W2 0.844(10) ?
O3W H3W1 0.844(10) ?
O3W H3W2 0.85(3) ?
O4W H4W1 0.84(3) ?
O4W H4W2 0.85(3) ?
N1 C10 1.328(3) ?
N1 C11 1.357(3) ?
N2 C1 1.334(3) ?
N2 C12 1.360(3) ?
C1 C2 1.401(4) ?
C1 H1 0.9300 ?
C2 C3 1.369(5) ?
C2 H2 0.9300 ?
C3 C4 1.410(4) ?
C3 H3 0.9300 ?
C4 C12 1.404(4) ?
C4 C5 1.441(4) ?
C5 C6 1.348(4) ?
C5 H5 0.9300 ?
C6 C7 1.431(4) ?
C6 H6 0.9300 ?
C7 C11 1.406(4) ?
C7 C8 1.410(4) ?
C8 C9 1.360(4) ?
C8 H8 0.9300 ?
C9 C10 1.400(4) ?
C9 H9 0.9300 ?
C10 H10 0.9300 ?
C11 C12 1.443(3) ?
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 H1W1 O3 . 0.845(10) 1.799(10) 2.637(3) 172(3)
O1W H1W2 O4 2_677 0.843(10) 1.922(13) 2.753(3) 168(3)
O2W H2W1 O2 1_455 0.848(10) 1.905(12) 2.740(3) 168(3)
O2W H2W2 O3 2_677 0.844(10) 1.927(11) 2.768(3) 174(3)
O3W H3W1 O4W . 0.844(10) 1.964(14) 2.787(3) 165(3)
O3W H3W2 O4W 2_567 0.85(3) 2.008(15) 2.814(3) 160(3)
O4W H4W1 O3 2_667 0.84(3) 1.957(15) 2.777(3) 165(4)
O4W H4W2 O4 1_445 0.85(3) 1.91(3) 2.734(3) 166(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
O2 S1 O1 Cu1 116.80(19)
O4 S1 O1 Cu1 -121.73(18)
O3 S1 O1 Cu1 -4.2(2)
O1W Cu1 O1 S1 10.21(19)
O2W Cu1 O1 S1 103.76(19)
N2 Cu1 O1 S1 -165.22(19)
O1W Cu1 N1 C10 -1.9(2)
O2W Cu1 N1 C10 -146.0(4)
N2 Cu1 N1 C10 178.6(2)
O3W Cu1 N1 C10 -87.4(2)
O1 Cu1 N1 C10 87.5(2)
O1W Cu1 N1 C11 173.59(16)
O2W Cu1 N1 C11 29.4(5)
N2 Cu1 N1 C11 -5.97(16)
O3W Cu1 N1 C11 88.02(17)
O1 Cu1 N1 C11 -97.02(17)
O2W Cu1 N2 C1 10.0(2)
N1 Cu1 N2 C1 -176.2(2)
O3W Cu1 N2 C1 98.3(2)
O1 Cu1 N2 C1 -82.2(2)
O2W Cu1 N2 C12 -168.44(17)
N1 Cu1 N2 C12 5.38(16)
O3W Cu1 N2 C12 -80.13(17)
O1 Cu1 N2 C12 99.37(17)
C12 N2 C1 C2 -0.9(4)
Cu1 N2 C1 C2 -179.3(2)
N2 C1 C2 C3 2.5(4)
C1 C2 C3 C4 -1.3(4)
C2 C3 C4 C12 -1.2(4)
C2 C3 C4 C5 -179.1(3)
C12 C4 C5 C6 -2.2(4)
C3 C4 C5 C6 175.6(3)
C4 C5 C6 C7 1.3(4)
C5 C6 C7 C11 -0.1(4)
C5 C6 C7 C8 -178.6(3)
C11 C7 C8 C9 0.3(4)
C6 C7 C8 C9 178.8(3)
C7 C8 C9 C10 -0.4(4)
C11 N1 C10 C9 -0.3(4)
Cu1 N1 C10 C9 175.0(2)
C8 C9 C10 N1 0.4(5)
C10 N1 C11 C7 0.2(4)
Cu1 N1 C11 C7 -175.86(19)
C10 N1 C11 C12 -178.3(2)
Cu1 N1 C11 C12 5.7(3)
C8 C7 C11 N1 -0.2(4)
C6 C7 C11 N1 -178.8(2)
C8 C7 C11 C12 178.3(2)
C6 C7 C11 C12 -0.4(4)
C1 N2 C12 C4 -1.8(4)
Cu1 N2 C12 C4 176.81(19)
C1 N2 C12 C11 177.3(2)
Cu1 N2 C12 C11 -4.0(3)
C3 C4 C12 N2 2.9(4)
C5 C4 C12 N2 -179.2(2)
C3 C4 C12 C11 -176.3(2)
C5 C4 C12 C11 1.7(4)
N1 C11 C12 N2 -1.2(3)
C7 C11 C12 N2 -179.7(2)
N1 C11 C12 C4 178.0(2)
C7 C11 C12 C4 -0.5(4)
