#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306653.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_4306653
loop_
_publ_author_name
'Patricia Marqués-Gallego'
'Hans den Dulk'
'Jaap Brouwer'
'Huub Kooijman'
'Anthony L. Spek'
'Olivier Roubeau'
'Simon J. Teat'
'Jan Reedijk'
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       a.l.spek@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Prof. Dr. A.L. Spek'
_publ_contact_author_phone       '+31 30 2532538'
_publ_section_title
;
Synthesis, Crystal Structure, Studies in Solution and Cytotoxicity of Two
New Fluorescent Platinum(II) Compounds Containing Anthracene Derivatives as
a Carrier Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11171
_journal_page_last               11179
_journal_paper_doi               10.1021/ic8014767
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H15 Cl2 N O Pt'
_chemical_formula_sum            'C22 H15 Cl2 N O Pt'
_chemical_formula_weight         575.33
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.730(16)
_cell_angle_beta                 108.535(16)
_cell_angle_gamma                91.917(18)
_cell_formula_units_Z            2
_cell_length_a                   8.3704(10)
_cell_length_b                   9.356(2)
_cell_length_c                   12.525(3)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     909.2(3)
_computing_cell_refinement       Denzo
_computing_data_collection       Collect
_computing_data_reduction        Denzo
_computing_molecular_graphics    PLATON
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega & phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18292
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    8.023
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   PLATON/MULABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0090P)²]         where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                3725
_reflns_number_total             4129
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic8014767_si_001_2.cif
_cod_data_source_block           s3626a
_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 
;
_cod_database_code               4306653
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt Uani 0.09982(2) 0.45794(1) 0.37004(1) 1.000 0.0172(1) . .
Cl1 Cl Uani 0.26719(11) 0.39010(9) 0.53513(7) 1.000 0.0251(3) . .
Cl2 Cl Uani -0.03266(11) 0.22473(9) 0.30280(7) 1.000 0.0279(3) . .
O10 O Uani -0.1992(3) 0.7710(3) 0.2619(2) 1.000 0.0286(8) . .
N1 N Uani 0.1917(3) 0.6723(3) 0.4293(2) 1.000 0.0172(8) . .
C2 C Uani 0.0815(4) 0.7683(3) 0.3859(3) 1.000 0.0201(10) . .
C3 C Uani 0.1198(5) 0.9174(4) 0.4244(3) 1.000 0.0275(11) . .
C4 C Uani 0.2739(5) 0.9709(4) 0.5102(3) 1.000 0.0300(11) . .
C5 C Uani 0.3854(5) 0.8728(4) 0.5512(3) 1.000 0.0297(12) . .
C6 C Uani 0.3412(4) 0.7237(4) 0.5093(3) 1.000 0.0238(11) . .
C7 C Uani -0.0801(4) 0.7006(4) 0.2941(3) 1.000 0.0216(11) . .
C8 C Uani -0.0812(4) 0.5421(4) 0.2443(3) 1.000 0.0193(10) . .
C9 C Uani 0.0493(4) 0.5029(3) 0.1987(3) 1.000 0.0171(10) . .
C11 C Uani 0.0459(4) 0.3749(3) 0.1076(3) 1.000 0.0169(10) . .
C12 C Uani -0.1008(4) 0.3183(3) 0.0124(3) 1.000 0.0190(10) . .
C13 C Uani -0.2571(4) 0.3831(4) -0.0124(3) 1.000 0.0245(11) . .
C14 C Uani -0.3960(5) 0.3229(4) -0.1053(3) 1.000 0.0279(11) . .
C15 C Uani -0.3896(5) 0.1941(4) -0.1803(3) 1.000 0.0320(11) . .
C16 C Uani -0.2424(5) 0.1310(4) -0.1638(3) 1.000 0.0302(11) . .
C17 C Uani -0.0930(4) 0.1914(4) -0.0700(3) 1.000 0.0234(11) . .
C18 C Uani 0.0600(5) 0.1322(4) -0.0580(3) 1.000 0.0273(11) . .
C19 C Uani 0.2082(5) 0.1922(4) 0.0304(3) 1.000 0.0257(11) . .
C20 C Uani 0.3658(5) 0.1349(4) 0.0369(3) 1.000 0.0396(14) . .
C21 C Uani 0.5103(5) 0.1941(4) 0.1241(3) 1.000 0.0366(12) . .
C22 C Uani 0.5057(4) 0.3138(4) 0.2102(3) 1.000 0.0247(11) . .
C23 C Uani 0.3580(4) 0.3711(4) 0.2071(3) 1.000 0.0222(11) . .
C24 C Uani 0.2018(4) 0.3147(3) 0.1161(3) 1.000 0.0208(10) . .
H3 H Uiso 0.04230 0.98270 0.39300 1.000 0.0330 calc R
H4 H Uiso 0.30170 1.07300 0.53980 1.000 0.0360 calc R
H5 H Uiso 0.49230 0.90720 0.60810 1.000 0.0360 calc R
H6 H Uiso 0.41870 0.65700 0.53810 1.000 0.0290 calc R
H8 H Uiso -0.192(4) 0.484(3) 0.217(3) 1.000 0.0230 . .
H9 H Uiso 0.141(4) 0.585(3) 0.211(2) 1.000 0.0210 . .
H13 H Uiso -0.26500 0.47070 0.03720 1.000 0.0290 calc R
H14 H Uiso -0.49780 0.36920 -0.11890 1.000 0.0330 calc R
H15 H Uiso -0.48790 0.15090 -0.24270 1.000 0.0380 calc R
H16 H Uiso -0.23880 0.04430 -0.21600 1.000 0.0360 calc R
H18 H Uiso 0.06340 0.04750 -0.11220 1.000 0.0330 calc R
H20 H Uiso 0.37010 0.05420 -0.02040 1.000 0.0470 calc R
H21 H Uiso 0.61450 0.15490 0.12700 1.000 0.0440 calc R
H22 H Uiso 0.60710 0.35450 0.27070 1.000 0.0300 calc R
H23 H Uiso 0.35760 0.45050 0.26660 1.000 0.0270 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
C C 0.0033 0.0016 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl2 89.86(4) . . . yes
Cl1 Pt1 N1 93.15(7) . . . yes
Cl1 Pt1 C8 167.13(10) . . . yes
Cl1 Pt1 C9 153.64(10) . . . yes
Cl2 Pt1 N1 173.61(8) . . . yes
Cl2 Pt1 C8 93.21(11) . . . yes
Cl2 Pt1 C9 93.82(9) . . . yes
N1 Pt1 C8 82.64(13) . . . yes
N1 Pt1 C9 85.98(11) . . . yes
C8 Pt1 C9 38.56(13) . . . yes
Pt1 N1 C2 114.5(2) . . . yes
Pt1 N1 C6 125.9(2) . . . yes
C2 N1 C6 119.5(3) . . . yes
N1 C2 C3 121.5(3) . . . yes
N1 C2 C7 115.6(3) . . . yes
C3 C2 C7 123.0(3) . . . no
C2 C3 C4 119.0(4) . . . no
C3 C4 C5 118.8(3) . . . no
C4 C5 C6 120.0(4) . . . no
N1 C6 C5 121.2(3) . . . yes
O10 C7 C2 121.9(3) . . . yes
O10 C7 C8 123.3(3) . . . yes
C2 C7 C8 114.8(3) . . . no
Pt1 C8 C7 106.5(2) . . . yes
Pt1 C8 C9 73.5(2) . . . yes
C7 C8 C9 116.9(3) . . . no
Pt1 C9 C8 67.9(2) . . . yes
Pt1 C9 C11 115.3(2) . . . yes
C8 C9 C11 127.9(3) . . . no
C9 C11 C12 123.1(3) . . . no
C9 C11 C24 116.7(3) . . . no
C12 C11 C24 120.2(3) . . . no
C11 C12 C13 124.5(3) . . . no
C11 C12 C17 119.0(3) . . . no
C13 C12 C17 116.4(3) . . . no
C12 C13 C14 122.1(3) . . . no
C13 C14 C15 120.7(4) . . . no
C14 C15 C16 119.8(4) . . . no
C15 C16 C17 121.7(3) . . . no
C12 C17 C16 119.1(3) . . . no
C12 C17 C18 119.5(3) . . . no
C16 C17 C18 121.4(3) . . . no
C17 C18 C19 122.4(3) . . . no
C18 C19 C20 121.3(3) . . . no
C18 C19 C24 119.1(4) . . . no
C20 C19 C24 119.6(3) . . . no
C19 C20 C21 120.9(3) . . . no
C20 C21 C22 120.2(4) . . . no
C21 C22 C23 120.6(3) . . . no
C22 C23 C24 121.7(3) . . . no
C11 C24 C19 119.7(3) . . . no
C11 C24 C23 123.4(3) . . . no
C19 C24 C23 117.0(3) . . . no
C2 C3 H3 121.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
N1 C6 H6 119.00 . . . no
C5 C6 H6 119.00 . . . no
Pt1 C8 H8 112.0(19) . . . no
C7 C8 H8 115.7(19) . . . no
C9 C8 H8 122(2) . . . no
Pt1 C9 H9 103.2(13) . . . no
C8 C9 H9 115.8(17) . . . no
C11 C9 H9 113.7(16) . . . no
C12 C13 H13 119.00 . . . no
C14 C13 H13 119.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 119.00 . . . no
C17 C16 H16 119.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 119.00 . . . no
C24 C23 H23 119.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3125(10) . . yes
Pt1 Cl2 2.2934(10) . . yes
Pt1 N1 2.036(3) . . yes
Pt1 C8 2.103(4) . . yes
Pt1 C9 2.175(3) . . yes
O10 C7 1.216(5) . . yes
N1 C2 1.368(4) . . yes
N1 C6 1.336(4) . . yes
C2 C3 1.379(5) . . no
C2 C7 1.495(5) . . no
C3 C4 1.394(6) . . no
C4 C5 1.380(6) . . no
C5 C6 1.388(5) . . no
C7 C8 1.496(5) . . no
C8 C9 1.414(5) . . no
C9 C11 1.485(5) . . no
C11 C12 1.414(5) . . no
C11 C24 1.419(5) . . no
C12 C13 1.429(5) . . no
C12 C17 1.439(5) . . no
C13 C14 1.369(5) . . no
C14 C15 1.397(5) . . no
C15 C16 1.357(6) . . no
C16 C17 1.427(5) . . no
C17 C18 1.388(6) . . no
C18 C19 1.389(5) . . no
C19 C20 1.425(6) . . no
C19 C24 1.432(5) . . no
C20 C21 1.361(5) . . no
C21 C22 1.414(5) . . no
C22 C23 1.356(5) . . no
C23 C24 1.439(5) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8 0.98(3) . . no
C9 H9 1.02(3) . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 Cl2 0.9500 2.7200 3.586(4) 152.00 1_565 yes
C6 H6 Cl1 0.9500 2.7500 3.256(4) 114.00 . yes
