#------------------------------------------------------------------------------
#$Date: 2016-03-04 13:47:34 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177493 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/25/1542515.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1542515
loop_
_publ_author_name
'Liu, Jing'
'Zhu, Long-Guan'
_publ_section_title
;
 Bis(1,10-phenanthroline-κ²N,N')platinum(II)
 bis(3-carboxybenzenesulfonate) dihydrate
;
_journal_coeditor_code           IM4001
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160211
_journal_paper_doi               10.1107/S241431461600211X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Pt (C12 H8 N2)2] (C7 H5 O5 S)2, 2H2 O'
_chemical_formula_moiety         'C24 H16 N4 Pt 2+, 2(C7 H5 O5 S -), 2(H2 O)'
_chemical_formula_sum            'C38 H30 N4 O12 Pt S2'
_chemical_formula_weight         993.87
_chemical_name_systematic
;
Bis(1,10-phenanthroline-κ²N,N')platinum(II)
bis(3-carboxybenzenesulfonate) dihydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.296(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9957(7)
_cell_length_b                   12.0819(10)
_cell_length_c                   20.904(2)
_cell_measurement_reflns_used    2156
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.93
_cell_volume                     1752.5(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       'ω scans'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7677
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.198
_exptl_absorpt_correction_T_max  0.6114
_exptl_absorpt_correction_T_min  0.2845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.756
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0496
_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)+(0.0463P)²+1.9422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                2202
_reflns_number_total             3087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im4001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542515.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1542515
_cod_database_fobs_code          1542515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_symmetry_multiplicity
O O1W 0.4465(17) 0.3570(11) 0.1629(4) 0.135(5) Uani d D 1 1
H H1A 0.48(3) 0.413(4) 0.186(3) 0.160 Uiso d D 1 1
H H1B 0.44(3) 0.302(5) 0.189(2) 0.160 Uiso d D 1 1
Pt Pt1 0.0000 0.0000 0.0000 0.03467(18) Uani d S 1 2
S S1 0.2546(4) 0.3824(3) -0.22026(14) 0.0649(8) Uani d . 1 1
N N1 0.1230(9) -0.0662(5) 0.0841(3) 0.0354(16) Uani d . 1 1
C C12 0.1129(11) -0.2246(7) 0.0181(5) 0.040(2) Uani d . 1 1
C C11 0.1365(11) -0.1803(7) 0.0815(4) 0.037(2) Uani d . 1 1
C C14 0.3660(11) 0.2165(7) -0.0524(4) 0.0346(19) Uani d . 1 1
C C19 0.3717(12) 0.1080(7) -0.0727(4) 0.042(2) Uani d . 1 1
H H19 0.4000 0.0515 -0.0427 0.050 Uiso calc R 1 1
N N2 0.0730(9) -0.1517(5) -0.0315(3) 0.0356(16) Uani d . 1 1
C C15 0.3292(11) 0.3015(7) -0.0961(4) 0.040(2) Uani d . 1 1
H H15 0.3283 0.3746 -0.0822 0.047 Uiso calc R 1 1
C C16 0.2934(12) 0.2762(8) -0.1612(4) 0.042(2) Uani d . 1 1
C C8 0.1435(14) -0.3731(8) -0.0563(6) 0.062(3) Uani d . 1 1
H H8 0.1646 -0.4472 -0.0652 0.074 Uiso calc R 1 1
O O2 0.3736(11) 0.3364(6) 0.0359(3) 0.070(2) Uani d . 1 1
H H2A 0.3916 0.3416 0.0753 0.106 Uiso calc RD 1 1
C C18 0.3351(13) 0.0836(8) -0.1375(5) 0.047(2) Uani d . 1 1
H H18 0.3365 0.0106 -0.1515 0.057 Uiso calc R 1 1
C C4 0.1922(12) -0.2446(8) 0.1343(5) 0.048(2) Uani d . 1 1
O O1 0.4453(11) 0.1592(6) 0.0573(3) 0.072(2) Uani d . 1 1
O O5 0.4059(10) 0.3743(6) -0.2592(3) 0.071(2) Uani d . 1 1
C C7 0.1426(12) -0.3370(7) 0.0087(5) 0.051(3) Uani d . 1 1
C C5 0.2090(15) -0.3632(9) 0.1251(6) 0.065(3) Uani d . 1 1
H H5 0.2319 -0.4104 0.1604 0.078 Uiso calc R 1 1
C C17 0.2968(13) 0.1676(9) -0.1812(5) 0.051(2) Uani d . 1 1
H H17 0.2728 0.1512 -0.2250 0.061 Uiso calc R 1 1
C C6 0.1908(14) -0.4040(9) 0.0645(6) 0.063(3) Uani d . 1 1
H H6 0.2107 -0.4793 0.0589 0.075 Uiso calc R 1 1
C C2 0.2373(14) -0.0813(10) 0.1967(5) 0.060(3) Uani d . 1 1
H H2 0.2756 -0.0454 0.2356 0.071 Uiso calc R 1 1
C C13 0.3961(13) 0.2350(9) 0.0194(5) 0.051(2) Uani d . 1 1
C C9 0.1130(14) -0.2979(9) -0.1053(5) 0.058(3) Uani d . 1 1
H H9 0.1125 -0.3205 -0.1479 0.070 Uiso calc R 1 1
C C10 0.0829(13) -0.1876(8) -0.0911(5) 0.050(2) Uani d . 1 1
H H10 0.0690 -0.1366 -0.1247 0.060 Uiso calc R 1 1
C C1 0.1804(14) -0.0196(8) 0.1412(5) 0.052(3) Uani d . 1 1
H H1 0.1826 0.0572 0.1440 0.062 Uiso calc R 1 1
C C3 0.2370(13) -0.1932(10) 0.1941(5) 0.060(3) Uani d . 1 1
H H3 0.2659 -0.2350 0.2314 0.071 Uiso calc R 1 1
O O3 0.249(2) 0.4796(7) -0.1881(5) 0.158(6) Uani d . 1 1
O O4 0.0693(13) 0.3532(9) -0.2588(5) 0.132(4) Uani d . 1 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'
Pt Pt -1.7033 8.3905 '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'
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
H1A O1W H1B . . 107(3) ?
N1 Pt1 N1 . 3 180.0(4) yes
N1 Pt1 N2 . 3 99.9(3) yes
N1 Pt1 N2 3 3 80.1(3) yes
N1 Pt1 N2 . . 80.1(3) yes
N1 Pt1 N2 3 . 99.9(3) yes
N2 Pt1 N2 3 . 180.0(5) yes
O3 S1 O5 . . 114.6(7) yes
O3 S1 O4 . . 113.4(8) yes
O5 S1 O4 . . 109.7(6) yes
O3 S1 C16 . . 107.0(5) ?
O5 S1 C16 . . 106.8(4) ?
O4 S1 C16 . . 104.6(5) ?
C1 N1 C11 . . 116.2(8) ?
C1 N1 Pt1 . . 131.1(6) ?
C11 N1 Pt1 . . 112.5(6) ?
N2 C12 C7 . . 123.0(9) ?
N2 C12 C11 . . 117.1(8) ?
C7 C12 C11 . . 119.8(9) ?
C4 C11 N1 . . 123.3(9) ?
C4 C11 C12 . . 121.8(9) ?
N1 C11 C12 . . 114.3(8) ?
C15 C14 C19 . . 121.0(8) ?
C15 C14 C13 . . 122.8(8) ?
C19 C14 C13 . . 116.2(8) ?
C18 C19 C14 . . 119.7(8) ?
C18 C19 H19 . . 120.2 ?
C14 C19 H19 . . 120.2 ?
C10 N2 C12 . . 118.2(8) ?
C10 N2 Pt1 . . 129.9(6) ?
C12 N2 Pt1 . . 111.9(6) ?
C14 C15 C16 . . 118.8(8) ?
C14 C15 H15 . . 120.6 ?
C16 C15 H15 . . 120.6 ?
C17 C16 C15 . . 120.0(8) ?
C17 C16 S1 . . 118.9(7) ?
C15 C16 S1 . . 121.0(7) ?
C9 C8 C7 . . 119.5(9) ?
C9 C8 H8 . . 120.2 ?
C7 C8 H8 . . 120.2 ?
C13 O2 H2A . . 109.5 ?
C17 C18 C19 . . 119.6(9) ?
C17 C18 H18 . . 120.2 ?
C19 C18 H18 . . 120.2 ?
C11 C4 C3 . . 118.6(10) ?
C11 C4 C5 . . 118.3(10) ?
C3 C4 C5 . . 123.1(9) ?
C12 C7 C6 . . 117.6(10) ?
C12 C7 C8 . . 116.7(9) ?
C6 C7 C8 . . 125.2(10) ?
C6 C5 C4 . . 119.0(10) ?
C6 C5 H5 . . 120.5 ?
C4 C5 H5 . . 120.5 ?
C18 C17 C16 . . 120.8(9) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C5 C6 C7 . . 123.0(10) ?
C5 C6 H6 . . 118.5 ?
C7 C6 H6 . . 118.5 ?
C3 C2 C1 . . 120.1(10) ?
C3 C2 H2 . . 119.9 ?
C1 C2 H2 . . 119.9 ?
O1 C13 O2 . . 124.7(10) ?
O1 C13 C14 . . 121.6(9) ?
O2 C13 C14 . . 113.7(9) ?
C8 C9 C10 . . 119.5(10) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
N2 C10 C9 . . 122.7(9) ?
N2 C10 H10 . . 118.6 ?
C9 C10 H10 . . 118.6 ?
N1 C1 C2 . . 122.7(10) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C2 C3 C4 . . 118.7(9) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
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
O1W H1A . 0.845(19) ?
O1W H1B . 0.87(2) ?
Pt1 N1 . 2.022(7) yes
Pt1 N1 3 2.022(7) yes
Pt1 N2 3 2.034(6) yes
Pt1 N2 . 2.034(6) yes
S1 O3 . 1.357(10) yes
S1 O5 . 1.418(7) yes
S1 O4 . 1.479(10) yes
S1 C16 . 1.777(9) ?
N1 C1 . 1.333(11) ?
N1 C11 . 1.384(10) ?
C12 N2 . 1.362(11) ?
C12 C7 . 1.392(12) ?
C12 C11 . 1.419(12) ?
C11 C4 . 1.365(12) ?
C14 C15 . 1.377(11) ?
C14 C19 . 1.381(12) ?
C14 C13 . 1.505(12) ?
C19 C18 . 1.380(12) ?
C19 H19 . 0.9300 ?
N2 C10 . 1.331(11) ?
C15 C16 . 1.386(12) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.378(13) ?
C8 C9 . 1.365(15) ?
C8 C7 . 1.428(14) ?
C8 H8 . 0.9300 ?
O2 C13 . 1.289(11) yes
O2 H2A . 0.8200 ?
C18 C17 . 1.368(13) ?
C18 H18 . 0.9300 ?
C4 C3 . 1.396(14) ?
C4 C5 . 1.452(14) ?
O1 C13 . 1.231(12) yes
C7 C6 . 1.424(14) ?
C5 C6 . 1.349(15) ?
C5 H5 . 0.9300 ?
C17 H17 . 0.9300 ?
C6 H6 . 0.9300 ?
C2 C3 . 1.353(15) ?
C2 C1 . 1.394(13) ?
C2 H2 . 0.9300 ?
C9 C10 . 1.388(13) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C1 H1 . 0.9300 ?
C3 H3 . 0.9300 ?
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
_geom_hbond_publ_flag
O2 H2A O1W . 0.82 1.83 2.650(10) 176.5 yes
O1W H1A O3 3_665 0.845(19) 2.32(14) 2.90(2) 126(14) yes
C6 H6 O2 1_545 0.93 2.57 3.468(13) 161 yes
C10 H1 O5 2_544 0.93 2.46 3.228(12) 140 yes
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
N2 Pt1 N1 C1 3 -13.2(8)
N2 Pt1 N1 C1 . 166.8(8)
N2 Pt1 N1 C11 3 162.1(5)
N2 Pt1 N1 C11 . -17.9(5)
C1 N1 C11 C4 . 4.4(12)
Pt1 N1 C11 C4 . -171.7(6)
C1 N1 C11 C12 . -167.5(7)
Pt1 N1 C11 C12 . 16.4(8)
N2 C12 C11 C4 . -174.5(7)
C7 C12 C11 C4 . 1.5(12)
N2 C12 C11 N1 . -2.5(11)
C7 C12 C11 N1 . 173.5(7)
C15 C14 C19 C18 . -1.7(12)
C13 C14 C19 C18 . 176.6(8)
C7 C12 N2 C10 . -7.2(12)
C11 C12 N2 C10 . 168.7(7)
C7 C12 N2 Pt1 . 171.6(6)
C11 C12 N2 Pt1 . -12.5(9)
N1 Pt1 N2 C10 . -165.0(8)
N1 Pt1 N2 C10 3 15.0(8)
N1 Pt1 N2 C12 . 16.4(5)
N1 Pt1 N2 C12 3 -163.6(5)
C19 C14 C15 C16 . 1.4(12)
C13 C14 C15 C16 . -176.7(7)
C14 C15 C16 C17 . -0.6(13)
C14 C15 C16 S1 . -177.4(6)
O3 S1 C16 C17 . 177.2(10)
O5 S1 C16 C17 . -59.7(8)
O4 S1 C16 C17 . 56.6(9)
O3 S1 C16 C15 . -6.0(11)
O5 S1 C16 C15 . 117.2(8)
O4 S1 C16 C15 . -126.6(8)
C14 C19 C18 C17 . 1.1(13)
N1 C11 C4 C3 . 0.4(13)
C12 C11 C4 C3 . 171.7(8)
N1 C11 C4 C5 . -177.4(8)
C12 C11 C4 C5 . -6.1(13)
N2 C12 C7 C6 . 177.6(8)
C11 C12 C7 C6 . 1.8(12)
N2 C12 C7 C8 . 4.4(13)
C11 C12 C7 C8 . -171.3(8)
C9 C8 C7 C12 . -0.9(14)
C9 C8 C7 C6 . -173.5(9)
C11 C4 C5 C6 . 7.5(14)
C3 C4 C5 C6 . -170.2(9)
C19 C18 C17 C16 . -0.3(14)
C15 C16 C17 C18 . 0.1(14)
S1 C16 C17 C18 . 176.9(7)
C4 C5 C6 C7 . -4.4(16)
C12 C7 C6 C5 . -0.2(15)
C8 C7 C6 C5 . 172.3(10)
C15 C14 C13 O1 . -173.6(9)
C19 C14 C13 O1 . 8.2(12)
C15 C14 C13 O2 . 3.7(12)
C19 C14 C13 O2 . -174.5(8)
C7 C8 C9 C10 . 0.4(15)
C12 N2 C10 C9 . 6.6(13)
Pt1 N2 C10 C9 . -172.0(7)
C8 C9 C10 N2 . -3.3(15)
C11 N1 C1 C2 . -4.8(13)
Pt1 N1 C1 C2 . 170.4(7)
C3 C2 C1 N1 . 0.4(15)
C1 C2 C3 C4 . 4.6(15)
C11 C4 C3 C2 . -4.9(14)
C5 C4 C3 C2 . 172.8(9)
