#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/98/2239865.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_2239865
loop_
_publ_author_name
'White, Frankie'
'Sykora, Richard E.'
_publ_section_title
;
 Crystal structure of
 catena-poly[[aqua(2,2':6',2''-terpyridine-κ³N,N',N'')cobalt(II)]-μ-cyanido-κ²N:C-[dicyanidoplatinum(II)]-μ-cyanido-κ²C:N]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m322
_journal_page_last               m323
_journal_paper_doi               10.1107/S1600536814017425
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co Pt (C N)4 (C15 H11 N3) (H2 O)]'
_chemical_formula_moiety         'C19 H13 Co N7 O Pt'
_chemical_formula_sum            'C19 H13 Co N7 O Pt'
_chemical_formula_weight         609.38
_chemical_name_systematic
catena-Poly[[aqua(2,2':6',2''-terpyridine-κ³N,N',N'')cobalt(II)]-μ-cyanido-κ²N:C-[dicyanidoplatinum(II)]-μ-cyanido-κ²C:N]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.005(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7272(7)
_cell_length_b                   11.5164(5)
_cell_length_c                   11.4048(5)
_cell_measurement_reflns_used    1258
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.1000
_cell_measurement_theta_min      4.0150
_cell_volume                     2040.19(16)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4788
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    7.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear pink'
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1861
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0338
_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)+(0.0367P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                1262
_reflns_number_total             1861
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            hg5401sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2040.20(16)
_cod_database_code               2239865
_cod_database_fobs_code          2239865
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_occupancy
Pt Pt1 0.7500 0.7500 0.5000 0.02646(16) Uani d 1
Co Co1 0.5000 0.75946(13) 0.7500 0.0265(3) Uani d 1
N N1 0.6140(4) 0.7638(6) 0.6711(6) 0.0350(16) Uani d 1
C C1 0.6649(5) 0.7601(6) 0.6125(6) 0.0281(17) Uani d 1
O O1 0.5000 0.9327(7) 0.7500 0.043(2) Uani d 1
H H1 0.460(3) 0.9754(17) 0.715(7) 0.064 Uiso d 1
N N2 0.6401(4) 0.9291(7) 0.3338(6) 0.0447(18) Uani d 1
C C2 0.6790(5) 0.8641(8) 0.3938(7) 0.0365(19) Uani d 1
N N4 0.5000 0.5778(7) 0.7500 0.0274(19) Uani d 1
C C7 0.5912(4) 0.6000(7) 0.9333(7) 0.0304(17) Uani d 1
C C9 0.5471(5) 0.4041(7) 0.8438(7) 0.039(2) Uani d 1
H H9 0.5785 0.3641 0.9070 0.047 Uiso calc 1
C C4 0.6723(5) 0.7523(8) 1.0967(7) 0.044(2) Uani d 1
H H4 0.6983 0.8060 1.1518 0.052 Uiso calc 1
N N3 0.5766(4) 0.7150(6) 0.9158(5) 0.0310(15) Uani d 1
C C6 0.6475(4) 0.5594(7) 1.0321(6) 0.038(2) Uani d 1
H H6 0.6570 0.4802 1.0426 0.046 Uiso calc 1
C C8 0.5467(5) 0.5248(7) 0.8418(7) 0.037(2) Uani d 1
C C5 0.6885(5) 0.6369(9) 1.1133(7) 0.046(2) Uani d 1
H H5 0.7267 0.6110 1.1786 0.055 Uiso calc 1
C C3 0.6164(5) 0.7895(8) 0.9965(7) 0.040(2) Uani d 1
H H3 0.6065 0.8686 0.9854 0.047 Uiso calc 1
C C10 0.5000 0.3445(11) 0.7500 0.040(3) Uani d 1
H H10 0.5000 0.2637 0.7500 0.047 Uiso calc 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'
Co Co 0.3494 0.9721 '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'
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
C1 Pt1 C1 . 7_666 179.999(2)
C1 Pt1 C2 . 7_666 90.9(3)
C1 Pt1 C2 7_666 7_666 89.1(3)
C1 Pt1 C2 7_666 . 90.9(3)
C1 Pt1 C2 . . 89.1(3)
C2 Pt1 C2 7_666 . 179.9980(10)
N1 Co1 N1 . 2_656 177.3(4)
N1 Co1 N3 . 2_656 91.5(2)
N1 Co1 N3 . . 89.1(2)
N1 Co1 N3 2_656 . 91.5(2)
N1 Co1 N3 2_656 2_656 89.1(2)
O1 Co1 N1 . 2_656 88.67(18)
O1 Co1 N1 . . 88.67(19)
O1 Co1 N4 . . 180.000(3)
O1 Co1 N3 . 2_656 103.85(18)
O1 Co1 N3 . . 103.85(18)
N4 Co1 N1 . . 91.33(18)
N4 Co1 N1 . 2_656 91.33(19)
N4 Co1 N3 . 2_656 76.15(18)
N4 Co1 N3 . . 76.15(18)
N3 Co1 N3 . 2_656 152.3(4)
C1 N1 Co1 . . 168.1(6)
N1 C1 Pt1 . . 176.4(6)
Co1 O1 H1 . . 125.4(14)
N2 C2 Pt1 . . 179.0(8)
C8 N4 Co1 . . 117.4(5)
C8 N4 Co1 2_656 . 117.4(5)
C8 N4 C8 2_656 . 125.3(10)
N3 C7 C6 . . 121.1(7)
N3 C7 C8 . . 115.3(7)
C6 C7 C8 . . 123.6(8)
C8 C9 H9 . . 120.6
C10 C9 H9 . . 120.6
C10 C9 C8 . . 118.8(8)
C5 C4 H4 . . 120.2
C5 C4 C3 . . 119.6(8)
C3 C4 H4 . . 120.2
C7 N3 Co1 . . 115.1(5)
C3 N3 Co1 . . 126.3(6)
C3 N3 C7 . . 118.3(7)
C7 C6 H6 . . 120.1
C5 C6 C7 . . 119.8(8)
C5 C6 H6 . . 120.1
N4 C8 C7 . . 115.9(8)
N4 C8 C9 . . 118.3(8)
C9 C8 C7 . . 125.8(7)
C4 C5 C6 . . 118.9(8)
C4 C5 H5 . . 120.6
C6 C5 H5 . . 120.6
C4 C3 H3 . . 118.9
N3 C3 C4 . . 122.2(8)
N3 C3 H3 . . 118.9
C9 C10 C9 2_656 . 120.5(12)
C9 C10 H10 . . 119.7
C9 C10 H10 2_656 . 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pt1 C1 . 1.997(8)
Pt1 C1 7_666 1.997(8)
Pt1 C2 . 2.005(8)
Pt1 C2 7_666 2.005(8)
Co1 N1 . 2.128(6)
Co1 N1 2_656 2.128(6)
Co1 O1 . 1.995(8)
Co1 N4 . 2.092(9)
Co1 N3 2_656 2.139(6)
Co1 N3 . 2.139(6)
N1 C1 . 1.122(10)
O1 H1 . 0.849(7)
N2 C2 . 1.128(10)
N4 C8 . 1.329(8)
N4 C8 2_656 1.329(8)
C7 N3 . 1.353(9)
C7 C6 . 1.400(10)
C7 C8 . 1.450(11)
C9 H9 . 0.9300
C9 C8 . 1.391(11)
C9 C10 . 1.384(10)
C4 H4 . 0.9300
C4 C5 . 1.360(12)
C4 C3 . 1.395(11)
N3 C3 . 1.340(10)
C6 H6 . 0.9300
C6 C5 . 1.372(11)
C5 H5 . 0.9300
C3 H3 . 0.9300
C10 C9 2_656 1.384(9)
C10 H10 . 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
O1 H1 N2 5_676 0.849(7) 1.93(2) 2.764(8) 168(9)
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
Co1 N4 C8 C7 . . 1.2(7)
Co1 N4 C8 C9 . . 179.6(5)
Co1 N3 C3 C4 . . -173.3(6)
N1 Co1 N4 C8 . . 85.8(4)
N1 Co1 N4 C8 . 2_656 -94.2(4)
N1 Co1 N4 C8 2_656 2_656 85.8(4)
N1 Co1 N4 C8 2_656 . -94.2(4)
N1 Co1 N3 C7 2_656 . 95.3(5)
N1 Co1 N3 C7 . . -87.3(5)
N1 Co1 N3 C3 2_656 . -90.9(6)
N1 Co1 N3 C3 . . 86.5(6)
O1 Co1 N1 C1 . . -107(3)
O1 Co1 N3 C7 . . -175.7(5)
O1 Co1 N3 C3 . . -1.9(6)
N4 Co1 N1 C1 . . 73(3)
N4 Co1 N3 C7 . . 4.3(5)
N4 Co1 N3 C3 . . 178.1(6)
C7 N3 C3 C4 . . 0.4(11)
C7 C6 C5 C4 . . 1.0(12)
N3 Co1 N1 C1 . . 149(3)
N3 Co1 N1 C1 2_656 . -3(3)
N3 Co1 N4 C8 2_656 . 177.1(4)
N3 Co1 N4 C8 2_656 2_656 -2.9(4)
N3 Co1 N4 C8 . . -2.9(4)
N3 Co1 N4 C8 . 2_656 177.1(4)
N3 Co1 N3 C7 2_656 . 4.3(5)
N3 Co1 N3 C3 2_656 . 178.1(6)
N3 C7 C6 C5 . . 0.3(11)
N3 C7 C8 N4 . . 2.6(10)
N3 C7 C8 C9 . . -175.7(7)
C6 C7 N3 Co1 . . 173.3(5)
C6 C7 N3 C3 . . -1.0(11)
C6 C7 C8 N4 . . -175.7(6)
C6 C7 C8 C9 . . 6.0(13)
C8 N4 C8 C7 2_656 . -178.8(7)
C8 N4 C8 C9 2_656 . -0.4(5)
C8 C7 N3 Co1 . . -5.0(8)
C8 C7 N3 C3 . . -179.4(6)
C8 C7 C6 C5 . . 178.6(7)
C8 C9 C10 C9 . 2_656 -0.4(5)
C5 C4 C3 N3 . . 1.0(12)
C3 C4 C5 C6 . . -1.6(12)
C10 C9 C8 N4 . . 0.7(10)
C10 C9 C8 C7 . . 179.0(6)
