#------------------------------------------------------------------------------
#$Date: 2018-01-26 11:30:02 +0200 (Fri, 26 Jan 2018) $
#$Revision: 205752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/74/7117419.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_7117419
loop_
_publ_author_name
'Harriet L. Steel'
'Sarah L. Allinson'
'Jane Andre'
'Michael P. Coogan'
'James A. Platts'
_publ_section_title
;
 Platinum trimethyl bipyridyl thiolates -- new, tunable, red- to near IR
 emitting luminophores for bioimaging applications
;
_journal_name_full               Chem.Commun.
_journal_page_first              11441
_journal_paper_doi               10.1039/C5cc04003E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C15 H21 I N2 O2 Pt'
_chemical_formula_sum            'C15 H21 I N2 O2 Pt'
_chemical_formula_weight         583.32
_chemical_name_common            7
_chemical_name_systematic        PtMe3I-4,4'-bis-OMe-bpy
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.102(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1595(10)
_cell_length_b                   11.6084(10)
_cell_length_c                   13.5382(14)
_cell_measurement_temperature    100
_cell_volume                     1708.1(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8596
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8596
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    10.025
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.2681
_exptl_crystal_description       block
_exptl_crystal_F_000             1080.6853
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.1134
_refine_diff_density_min         -2.4381
_refine_diff_density_rms         0.3053
_refine_ls_d_res_high            0.7237
_refine_ls_d_res_low             5.8042
_refine_ls_goodness_of_fit_ref   0.7745
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.7745
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -9
_reflns_number_gt                3599
_reflns_number_total             4058
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5cc04003e2.cif
_cod_data_source_block           mc42mo
_cod_depositor_comments
;

2018-01-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H16.8 I0.8 N1.6 O1.6 Pt0.8'
_cod_original_formula_weight         466.66
_cod_original_formula_moiety         '0.8(C15 H21 I N2 O2 Pt)'
_cod_original_formula_units_Z            5
_cod_original_cell_volume        1708.2(3)
_cod_database_code               7117419
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Pt1 Pt 0.046653(19) 0.369147(18) 0.286525(17) 0.01495(10) Uani 1.000000 .
I1 I -0.14930(4) 0.25425(3) 0.16146(3) 0.01965(13) Uani 1.000000 .
N2 N 0.1483(5) 0.3679(4) 0.1693(4) 0.0163(11) Uani 1.000000 .
N4 N 0.0038(4) 0.5341(4) 0.2120(4) 0.0139(9) Uani 1.000000 .
C0aa C 0.1453(4) 0.4647(5) 0.1158(4) 0.0115(10) Uani 1.000000 .
C9 C 0.0654(5) 0.5581(5) 0.1394(4) 0.0126(11) Uani 1.000000 .
C10 C -0.0518(8) 0.3839(6) 0.3978(6) 0.0292(17) Uani 1.000000 .
C13 C -0.0682(6) 0.6164(5) 0.2375(5) 0.0203(13) Uani 1.000000 .
C14 C 0.1063(6) 0.2150(5) 0.3545(5) 0.0225(13) Uani 1.000000 .
C17 C 0.2932(6) 0.2866(6) 0.0828(5) 0.0253(14) Uani 1.000000 .
C2aa C 0.2220(6) 0.2812(5) 0.1531(5) 0.0211(13) Uani 1.000000 .
O3 O 0.3633(4) 0.3904(4) -0.0396(4) 0.0261(11) Uani 1.000000 .
C4 C 0.0559(5) 0.6638(5) 0.0917(5) 0.0179(12) Uani 1.000000 .
C1aa C 0.2152(5) 0.4786(5) 0.0425(4) 0.0150(11) Uani 1.000000 .
C6 C -0.0171(6) 0.7497(5) 0.1202(5) 0.0170(12) Uani 1.000000 .
C7 C -0.0813(6) 0.7242(6) 0.1953(5) 0.0211(13) Uani 1.000000 .
C8 C 0.2913(6) 0.3889(5) 0.0271(5) 0.0173(12) Uani 1.000000 .
O2 O -0.0187(5) 0.8507(4) 0.0732(4) 0.0238(10) Uani 1.000000 .
C3 C 0.3619(6) 0.4921(5) -0.1003(5) 0.0245(14) Uani 1.000000 .
C5 C -0.0801(7) 0.9448(6) 0.1084(6) 0.0311(16) Uani 1.000000 .
C18 C 0.1936(7) 0.4486(6) 0.3832(5) 0.0288(15) Uani 1.000000 .
H2aa H 0.2247(6) 0.2129(5) 0.1923(5) 0.0254(15) Uiso 1.000000 R
H17 H 0.3424(6) 0.2230(6) 0.0721(5) 0.0303(17) Uiso 1.000000 R
H1aa H 0.2106(5) 0.5477(5) 0.0043(4) 0.0180(13) Uiso 1.000000 R
H13 H -0.1125(6) 0.5989(5) 0.2878(5) 0.0243(16) Uiso 1.000000 R
H7 H -0.1325(6) 0.7801(6) 0.2163(5) 0.0253(16) Uiso 1.000000 R
H4 H 0.0988(5) 0.6781(5) 0.0399(5) 0.0214(14) Uiso 1.000000 R
H5a H -0.067(4) 1.0151(11) 0.072(3) 0.047(2) Uiso 1.000000 GR
H5b H -0.1685(9) 0.928(2) 0.096(4) 0.047(2) Uiso 1.000000 GR
H5c H -0.047(3) 0.955(3) 0.1813(10) 0.047(2) Uiso 1.000000 GR
H3a H 0.2792(12) 0.503(2) -0.143(2) 0.037(2) Uiso 1.000000 GR
H3b H 0.385(4) 0.5590(8) -0.0559(5) 0.037(2) Uiso 1.000000 GR
H3c H 0.421(3) 0.4832(17) -0.144(2) 0.037(2) Uiso 1.000000 GR
H10a H 0.0044(10) 0.378(4) 0.4647(6) 0.044(2) Uiso 1.000000 GR
H10b H -0.094(4) 0.4587(18) 0.392(2) 0.044(2) Uiso 1.000000 GR
H10c H -0.113(3) 0.322(3) 0.390(2) 0.044(2) Uiso 1.000000 GR
H14a H 0.117(4) 0.1595(13) 0.3027(6) 0.034(2) Uiso 1.000000 GR
H14b H 0.185(2) 0.2265(9) 0.403(2) 0.034(2) Uiso 1.000000 GR
H14c H 0.045(2) 0.186(2) 0.390(3) 0.034(2) Uiso 1.000000 GR
H18a H 0.245(2) 0.3901(7) 0.424(3) 0.043(2) Uiso 1.000000 GR
H18b H 0.242(3) 0.491(3) 0.3433(5) 0.043(2) Uiso 1.000000 GR
H18c H 0.1628(7) 0.502(3) 0.428(3) 0.043(2) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Pt1 I1 91.20(14) . .
N4 Pt1 I1 94.60(13) . .
N4 Pt1 N2 76.12(17) . .
C10 Pt1 I1 90.5(2) . .
C10 Pt1 N2 175.6(2) . .
C10 Pt1 N4 99.7(2) . .
C14 Pt1 I1 89.14(19) . .
C14 Pt1 N2 98.8(2) . .
C14 Pt1 N4 173.7(2) . .
C14 Pt1 C10 85.2(3) . .
C18 Pt1 I1 177.7(2) . .
C18 Pt1 N2 89.7(2) . .
C18 Pt1 N4 87.7(2) . .
C18 Pt1 C10 88.7(3) . .
C18 Pt1 C14 88.6(3) . .
C0aa N2 Pt1 116.3(4) . .
C2aa N2 Pt1 124.6(4) . .
C2aa N2 C0aa 118.8(5) . .
C9 N4 Pt1 115.2(4) . .
C13 N4 Pt1 126.3(4) . .
C13 N4 C9 118.2(5) . .
C9 C0aa N2 116.2(5) . .
C1aa C0aa N2 122.1(5) . .
C1aa C0aa C9 121.7(5) . .
C0aa C9 N4 115.9(5) . .
C4 C9 N4 121.7(5) . .
C4 C9 C0aa 122.4(5) . .
H10a C10 Pt1 109.5 . .
H10b C10 Pt1 109.5 . .
H10b C10 H10a 109.5 . .
H10c C10 Pt1 109.5 . .
H10c C10 H10a 109.5 . .
H10c C10 H10b 109.5 . .
C7 C13 N4 123.8(6) . .
H13 C13 N4 118.1(3) . .
H13 C13 C7 118.1(4) . .
H14a C14 Pt1 109.5 . .
H14b C14 Pt1 109.5 . .
H14b C14 H14a 109.5 . .
H14c C14 Pt1 109.5 . .
H14c C14 H14a 109.5 . .
H14c C14 H14b 109.5 . .
C8 C17 C2aa 118.0(5) . .
H17 C17 C2aa 121.0(4) . .
H17 C17 C8 121.0(3) . .
C17 C2aa N2 123.3(6) . .
H2aa C2aa N2 118.4(3) . .
H2aa C2aa C17 118.4(4) . .
C3 O3 C8 117.8(5) . .
C6 C4 C9 119.6(5) . .
H4 C4 C9 120.2(3) . .
H4 C4 C6 120.2(3) . .
C8 C1aa C0aa 118.5(5) . .
H1aa C1aa C0aa 120.8(3) . .
H1aa C1aa C8 120.8(4) . .
C7 C6 C4 118.4(5) . .
O2 C6 C4 116.2(5) . .
O2 C6 C7 125.4(5) . .
C6 C7 C13 118.2(6) . .
H7 C7 C13 120.9(4) . .
H7 C7 C6 120.9(4) . .
O3 C8 C17 115.7(5) . .
C1aa C8 C17 119.3(5) . .
C1aa C8 O3 124.9(6) . .
C5 O2 C6 118.0(5) . .
H3a C3 O3 109.5 . .
H3b C3 O3 109.5 . .
H3b C3 H3a 109.5 . .
H3c C3 O3 109.5 . .
H3c C3 H3a 109.5 . .
H3c C3 H3b 109.5 . .
H5a C5 O2 109.5 . .
H5b C5 O2 109.5 . .
H5b C5 H5a 109.5 . .
H5c C5 O2 109.5 . .
H5c C5 H5a 109.5 . .
H5c C5 H5b 109.5 . .
H18a C18 Pt1 109.5 . .
H18b C18 Pt1 109.5 . .
H18b C18 H18a 109.5 . .
H18c C18 Pt1 109.5 . .
H18c C18 H18a 109.5 . .
H18c C18 H18b 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 I1 2.7837(5) .
Pt1 N2 2.151(5) .
Pt1 N4 2.166(5) .
Pt1 C10 2.063(7) .
Pt1 C14 2.052(6) .
Pt1 C18 2.068(7) .
N2 C0aa 1.333(7) .
N2 C2aa 1.349(7) .
N4 C9 1.351(6) .
N4 C13 1.343(8) .
C0aa C9 1.484(7) .
C0aa C1aa 1.403(7) .
C9 C4 1.380(8) .
C10 H10a 0.9800 .
C10 H10b 0.9800 .
C10 H10c 0.9800 .
C13 C7 1.369(9) .
C13 H13 0.9500 .
C14 H14a 0.9800 .
C14 H14b 0.9800 .
C14 H14c 0.9800 .
C17 C2aa 1.372(8) .
C17 C8 1.404(9) .
C17 H17 0.9500 .
C2aa H2aa 0.9500 .
O3 C8 1.339(7) .
O3 C3 1.436(8) .
C4 C6 1.396(8) .
C4 H4 0.9500 .
C1aa C8 1.388(8) .
C1aa H1aa 0.9500 .
C6 C7 1.402(8) .
C6 O2 1.333(7) .
C7 H7 0.9500 .
O2 C5 1.428(7) .
C3 H3a 0.9800 .
C3 H3b 0.9800 .
C3 H3c 0.9800 .
C5 H5a 0.9800 .
C5 H5b 0.9800 .
C5 H5c 0.9800 .
C18 H18a 0.9800 .
C18 H18b 0.9800 .
C18 H18c 0.9800 .
