#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:44:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179202 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/37/4313759.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_4313759
loop_
_publ_author_name
'Thaddeus J. Wadas'
'Rene J. Lachicotte'
'Richard Eisenberg'
_publ_section_title
;
 Synthesis and Characterization of Platinum Diimine Bis(acetylide)
 Complexes Containing Easily Derivatizable Aryl Acetylide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3772
_journal_page_last               3778
_journal_paper_doi               10.1021/ic0263084
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C31 H20 Cl2 N2 O2 Pt'
_chemical_formula_weight         718.48
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.446(2)
_cell_angle_beta                 96.221(2)
_cell_angle_gamma                94.059(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4736(10)
_cell_length_b                   10.8580(10)
_cell_length_c                   11.8959(11)
_cell_measurement_reflns_used    5211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.509
_cell_measurement_theta_min      4.856
_cell_volume                     1334.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5988
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    5.490
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   'Empirical; SADABS'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.948
_refine_diff_density_min         -2.264
_refine_diff_density_rms         0.153
_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     328
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0745P)²+5.2545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3576
_reflns_number_total             3746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0263084si20030305_125129.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4313759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.22838(2) 0.51855(2) 0.289216(19) 0.02466(13) Uani 1 1 d . . .
O1 O 1.7738(8) 0.9818(8) -0.1439(7) 0.083(2) Uani 1 1 d . . .
O2 O 1.8078(7) -0.1007(6) 0.4756(6) 0.0625(17) Uani 1 1 d . . .
N1 N 1.0894(5) 0.6421(5) 0.2600(5) 0.0270(12) Uani 1 1 d . . .
N2 N 1.0752(5) 0.4294(5) 0.3546(5) 0.0261(12) Uani 1 1 d . . .
C1 C 0.9738(6) 0.6037(6) 0.2932(5) 0.0271(14) Uani 1 1 d . . .
C2 C 0.9673(6) 0.4897(6) 0.3430(5) 0.0255(14) Uani 1 1 d . . .
C3 C 1.0737(7) 0.3218(6) 0.4005(6) 0.0311(15) Uani 1 1 d . . .
H3A H 1.1481 0.2799 0.4072 0.037 Uiso 1 1 calc R . .
C4 C 0.9613(7) 0.2712(7) 0.4386(6) 0.0351(17) Uani 1 1 d . . .
H4A H 0.9617 0.1961 0.4702 0.042 Uiso 1 1 calc R . .
C5 C 0.8509(7) 0.3317(7) 0.4296(6) 0.0313(16) Uani 1 1 d . . .
H5A H 0.7769 0.2987 0.4560 0.038 Uiso 1 1 calc R . .
C6 C 0.8502(6) 0.4444(6) 0.3799(6) 0.0282(15) Uani 1 1 d . . .
C7 C 0.7411(7) 0.5147(7) 0.3660(7) 0.0356(17) Uani 1 1 d . . .
H7A H 0.6637 0.4857 0.3897 0.043 Uiso 1 1 calc R . .
C8 C 0.7486(7) 0.6250(8) 0.3180(6) 0.0386(18) Uani 1 1 d . . .
H8A H 0.6757 0.6689 0.3086 0.046 Uiso 1 1 calc R . .
C9 C 0.8654(7) 0.6730(7) 0.2825(6) 0.0319(16) Uani 1 1 d . . .
C10 C 0.8798(7) 0.7849(7) 0.2327(6) 0.0361(17) Uani 1 1 d . . .
H10A H 0.8100 0.8325 0.2213 0.043 Uiso 1 1 calc R . .
C11 C 0.9971(8) 0.8238(7) 0.2012(7) 0.0385(18) Uani 1 1 d . . .
H11A H 1.0081 0.8991 0.1707 0.046 Uiso 1 1 calc R . .
C12 C 1.0987(7) 0.7497(7) 0.2152(6) 0.0347(17) Uani 1 1 d . . .
H12A H 1.1773 0.7764 0.1923 0.042 Uiso 1 1 calc R . .
C13 C 1.3599(7) 0.6057(7) 0.2152(6) 0.0299(16) Uani 1 1 d . . .
C14 C 1.4386(7) 0.6578(7) 0.1651(6) 0.0330(16) Uani 1 1 d . . .
C15 C 1.5278(7) 0.7139(7) 0.0991(6) 0.0310(16) Uani 1 1 d . . .
C16 C 1.5353(7) 0.8418(7) 0.0900(7) 0.0375(17) Uani 1 1 d . . .
H16A H 1.4843 0.8921 0.1308 0.045 Uiso 1 1 calc R . .
C17 C 1.6169(8) 0.8939(8) 0.0217(7) 0.0435(19) Uani 1 1 d . . .
H17A H 1.6219 0.9792 0.0176 0.052 Uiso 1 1 calc R . .
C18 C 1.6921(7) 0.8204(8) -0.0413(7) 0.0409(19) Uani 1 1 d . . .
C19 C 1.6885(8) 0.6956(8) -0.0307(7) 0.0435(19) Uani 1 1 d . . .
H19A H 1.7404 0.6464 -0.0714 0.052 Uiso 1 1 calc R . .
C20 C 1.6086(7) 0.6415(7) 0.0397(7) 0.0371(17) Uani 1 1 d . . .
H20A H 1.6088 0.5570 0.0473 0.044 Uiso 1 1 calc R . .
C21 C 1.7722(9) 0.8752(11) -0.1216(8) 0.062(3) Uani 1 1 d . . .
H21A H 1.8257 0.8237 -0.1580 0.074 Uiso 1 1 calc R . .
C22 C 1.3487(7) 0.3971(7) 0.3289(6) 0.0281(15) Uani 1 1 d . . .
C23 C 1.4191(7) 0.3193(7) 0.3587(7) 0.0324(16) Uani 1 1 d . . .
C24 C 1.5008(6) 0.2297(7) 0.4003(6) 0.0304(16) Uani 1 1 d . . .
C25 C 1.5339(7) 0.2292(7) 0.5171(6) 0.0313(15) Uani 1 1 d . . .
H25A H 1.5021 0.2871 0.5673 0.038 Uiso 1 1 calc R . .
C26 C 1.6130(7) 0.1442(7) 0.5589(6) 0.0323(16) Uani 1 1 d . . .
H26A H 1.6326 0.1437 0.6370 0.039 Uiso 1 1 calc R . .
C27 C 1.6636(7) 0.0592(7) 0.4848(6) 0.0328(16) Uani 1 1 d . . .
C28 C 1.6331(7) 0.0587(7) 0.3678(7) 0.0363(17) Uani 1 1 d . . .
H28A H 1.6671 0.0018 0.3182 0.044 Uiso 1 1 calc R . .
C29 C 1.5527(7) 0.1423(7) 0.3260(6) 0.0351(16) Uani 1 1 d . . .
H29A H 1.5322 0.1415 0.2478 0.042 Uiso 1 1 calc R . .
C30 C 1.7520(8) -0.0289(8) 0.5315(8) 0.044(2) Uani 1 1 d . . .
H30A H 1.7654 -0.0285 0.6101 0.053 Uiso 1 1 calc R . .
C1S C 1.7881(18) 1.2611(17) 0.0819(16) 0.124(6) Uiso 1 1 d . . .
H1SA H 1.7259 1.2905 0.1308 0.149 Uiso 1 1 calc R . .
H1SB H 1.7410 1.2260 0.0099 0.149 Uiso 1 1 calc R . .
Cl1 Cl 1.8972(5) 1.3927(5) 0.0573(4) 0.1323(15) Uiso 1 1 d . . .
Cl2 Cl 1.8641(5) 1.1524(5) 0.1405(5) 0.1427(17) Uiso 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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_3
_geom_angle_publ_flag
C22 Pt1 C13 89.8(3) . . ?
C22 Pt1 N1 174.1(2) . . ?
C13 Pt1 N1 95.8(3) . . ?
C22 Pt1 N2 94.6(2) . . ?
C13 Pt1 N2 174.3(2) . . ?
N1 Pt1 N2 80.0(2) . . ?
C12 N1 C1 118.0(6) . . ?
C12 N1 Pt1 129.3(5) . . ?
C1 N1 Pt1 112.7(4) . . ?
C2 N2 C3 120.0(6) . . ?
C2 N2 Pt1 112.7(4) . . ?
C3 N2 Pt1 127.3(5) . . ?
N1 C1 C9 122.8(6) . . ?
N1 C1 C2 116.8(6) . . ?
C9 C1 C2 120.4(6) . . ?
N2 C2 C6 122.4(6) . . ?
N2 C2 C1 117.8(6) . . ?
C6 C2 C1 119.8(6) . . ?
N2 C3 C4 120.8(7) . . ?
C5 C4 C3 120.4(7) . . ?
C4 C5 C6 119.6(6) . . ?
C2 C6 C7 118.9(6) . . ?
C2 C6 C5 116.9(6) . . ?
C7 C6 C5 124.3(6) . . ?
C8 C7 C6 120.8(6) . . ?
C7 C8 C9 121.2(7) . . ?
C10 C9 C1 116.9(6) . . ?
C10 C9 C8 124.1(6) . . ?
C1 C9 C8 118.9(7) . . ?
C11 C10 C9 119.8(6) . . ?
C12 C11 C10 119.3(7) . . ?
N1 C12 C11 123.1(7) . . ?
C14 C13 Pt1 177.3(6) . . ?
C13 C14 C15 176.1(8) . . ?
C20 C15 C16 118.3(7) . . ?
C20 C15 C14 120.4(7) . . ?
C16 C15 C14 121.3(7) . . ?
C17 C16 C15 120.8(7) . . ?
C16 C17 C18 120.5(7) . . ?
C17 C18 C19 119.3(7) . . ?
C17 C18 C21 120.4(8) . . ?
C19 C18 C21 120.3(8) . . ?
C20 C19 C18 121.1(8) . . ?
C19 C20 C15 119.9(7) . . ?
O1 C21 C18 125.3(10) . . ?
C23 C22 Pt1 176.0(6) . . ?
C22 C23 C24 176.7(8) . . ?
C25 C24 C29 118.3(6) . . ?
C25 C24 C23 119.9(7) . . ?
C29 C24 C23 121.7(7) . . ?
C26 C25 C24 120.9(6) . . ?
C25 C26 C27 120.1(7) . . ?
C28 C27 C26 120.1(7) . . ?
C28 C27 C30 120.6(7) . . ?
C26 C27 C30 119.3(7) . . ?
C29 C28 C27 119.9(7) . . ?
C28 C29 C24 120.7(7) . . ?
O2 C30 C27 125.1(8) . . ?
Cl2 C1S Cl1 112.6(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C22 1.943(7) . ?
Pt1 C13 1.950(7) . ?
Pt1 N1 2.072(6) . ?
Pt1 N2 2.076(6) . ?
O1 C21 1.212(13) . ?
O2 C30 1.200(11) . ?
N1 C12 1.331(9) . ?
N1 C1 1.364(9) . ?
N2 C2 1.346(9) . ?
N2 C3 1.335(9) . ?
C1 C9 1.407(10) . ?
C1 C2 1.422(10) . ?
C2 C6 1.418(9) . ?
C3 C4 1.402(10) . ?
C4 C5 1.369(11) . ?
C5 C6 1.408(10) . ?
C6 C7 1.422(10) . ?
C7 C8 1.376(11) . ?
C8 C9 1.418(11) . ?
C9 C10 1.407(10) . ?
C10 C11 1.373(11) . ?
C11 C12 1.385(11) . ?
C13 C14 1.208(11) . ?
C14 C15 1.425(10) . ?
C15 C20 1.398(11) . ?
C15 C16 1.401(11) . ?
C16 C17 1.371(11) . ?
C17 C18 1.386(12) . ?
C18 C19 1.371(12) . ?
C18 C21 1.477(12) . ?
C19 C20 1.386(11) . ?
C22 C23 1.212(10) . ?
C23 C24 1.429(10) . ?
C24 C25 1.396(10) . ?
C24 C29 1.412(11) . ?
C25 C26 1.375(10) . ?
C26 C27 1.388(10) . ?
C27 C28 1.393(11) . ?
C27 C30 1.482(11) . ?
C28 C29 1.373(10) . ?
C1S Cl2 1.637(18) . ?
C1S Cl1 1.832(18) . ?
