#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:47:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179347 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/44/4324429.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_4324429
loop_
_publ_author_name
'Mari S. Rosen'
'Alexander M. Spokoyny'
'Charles W. Machan'
'Charlotte Stern'
'Amy Sarjeant'
'Chad A. Mirkin'
_publ_section_title
;
 Chelating Effect as a Driving Force for the Selective Formation of
 Heteroligated Pt(II) Complexes with Bidentate Phosphino-Chalcoether
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1411
_journal_page_last               1419
_journal_paper_doi               10.1021/ic101973s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C20 H19 Cl2 P Pt Se'
_chemical_formula_weight         635.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.849(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3212(3)
_cell_length_b                   12.8894(8)
_cell_length_c                   9.5294(3)
_cell_measurement_reflns_used    1618
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.59
_cell_measurement_theta_min      4.72
_cell_volume                     1003.81(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7285
_diffrn_reflns_theta_full        64.59
_diffrn_reflns_theta_max         64.59
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    18.344
_exptl_absorpt_correction_T_max  0.6953
_exptl_absorpt_correction_T_min  0.5107
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.077
_refine_diff_density_max         3.435
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2545
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0328
_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)+(0.0608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                2529
_reflns_number_total             2545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101973s_si_002_1.cif
_cod_data_source_block           9_SePhCl2
_cod_database_code               4324429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Pt1 Pt 0.00264(3) 0.45380(4) 0.71771(2) 0.01181(13) Uani 1 1 d .
P1 P -0.0337(2) 0.57338(17) 0.54921(19) 0.0137(4) Uani 1 1 d .
Se1 Se 0.28992(8) 0.46824(8) 0.73500(7) 0.0151(3) Uani 1 1 d .
Cl1 Cl -0.27807(18) 0.43705(19) 0.69923(17) 0.0165(6) Uani 1 1 d .
Cl2 Cl 0.0537(2) 0.32903(17) 0.90095(18) 0.0191(4) Uani 1 1 d .
C1 C 0.3505(9) 0.5752(7) 0.8801(8) 0.0193(17) Uani 1 1 d .
C2 C 0.2526(9) 0.5921(8) 0.9821(8) 0.0226(18) Uani 1 1 d .
H2 H 0.1555 0.5532 0.9813 0.027 Uiso 1 1 calc R
C3 C 0.3016(10) 0.6671(8) 1.0837(9) 0.026(2) Uani 1 1 d .
H3 H 0.2350 0.6810 1.1523 0.031 Uiso 1 1 calc R
C4 C 0.4432(10) 0.7227(7) 1.0894(10) 0.0228(19) Uani 1 1 d .
H4 H 0.4750 0.7733 1.1619 0.027 Uiso 1 1 calc R
C5 C 0.5410(9) 0.7037(7) 0.9862(9) 0.0218(19) Uani 1 1 d .
H5 H 0.6385 0.7425 0.9880 0.026 Uiso 1 1 calc R
C6 C 0.4953(8) 0.6289(7) 0.8823(8) 0.0188(17) Uani 1 1 d .
H6 H 0.5618 0.6146 0.8138 0.023 Uiso 1 1 calc R
C7 C -0.1732(9) 0.6779(7) 0.5756(8) 0.0167(17) Uani 1 1 d .
C8 C -0.1380(9) 0.7369(7) 0.6997(8) 0.0196(16) Uani 1 1 d .
H8 H -0.0412 0.7234 0.7677 0.024 Uiso 1 1 calc R
C9 C -0.2437(10) 0.8160(7) 0.7252(9) 0.0226(18) Uani 1 1 d .
H9 H -0.2182 0.8583 0.8080 0.027 Uiso 1 1 calc R
C10 C -0.3877(9) 0.8311(7) 0.6258(9) 0.0224(18) Uani 1 1 d .
H10 H -0.4627 0.8832 0.6425 0.027 Uiso 1 1 calc R
C11 C -0.4221(10) 0.7727(7) 0.5058(9) 0.0221(18) Uani 1 1 d .
H11 H -0.5210 0.7849 0.4398 0.027 Uiso 1 1 calc R
C12 C -0.3163(10) 0.6949(8) 0.4765(9) 0.0210(18) Uani 1 1 d .
H12 H -0.3413 0.6549 0.3915 0.025 Uiso 1 1 calc R
C13 C -0.1010(8) 0.5236(7) 0.3687(8) 0.0151(16) Uani 1 1 d .
C14 C -0.1748(8) 0.4263(6) 0.3510(8) 0.0157(17) Uani 1 1 d .
H14 H -0.1865 0.3855 0.4315 0.019 Uiso 1 1 calc R
C15 C -0.2319(9) 0.3898(7) 0.2115(8) 0.0188(17) Uani 1 1 d .
H15 H -0.2837 0.3240 0.1980 0.023 Uiso 1 1 calc R
C16 C -0.2141(8) 0.4477(9) 0.0946(7) 0.0211(17) Uani 1 1 d .
H16 H -0.2526 0.4219 0.0009 0.025 Uiso 1 1 calc R
C17 C -0.1387(9) 0.5449(8) 0.1147(9) 0.0244(19) Uani 1 1 d .
H17 H -0.1246 0.5851 0.0343 0.029 Uiso 1 1 calc R
C18 C -0.0850(8) 0.5825(7) 0.2504(8) 0.0194(17) Uani 1 1 d .
H18 H -0.0366 0.6495 0.2632 0.023 Uiso 1 1 calc R
C19 C 0.2976(8) 0.5543(7) 0.5664(7) 0.0170(17) Uani 1 1 d .
H19A H 0.4061 0.5880 0.5768 0.020 Uiso 1 1 calc R
H19B H 0.2818 0.5101 0.4800 0.020 Uiso 1 1 calc R
C20 C 0.1645(9) 0.6368(6) 0.5497(8) 0.0154(15) Uani 1 1 d .
H20A H 0.1611 0.6751 0.4591 0.019 Uiso 1 1 calc R
H20B H 0.1882 0.6869 0.6296 0.019 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
P1 Pt1 Cl1 90.66(7)
P1 Pt1 Cl2 177.39(6)
Cl1 Pt1 Cl2 91.80(7)
P1 Pt1 Se1 89.67(5)
Cl1 Pt1 Se1 179.08(8)
Cl2 Pt1 Se1 87.89(5)
C13 P1 C7 107.4(3)
C13 P1 C20 105.9(3)
C7 P1 C20 105.3(4)
C13 P1 Pt1 114.6(3)
C7 P1 Pt1 114.8(2)
C20 P1 Pt1 108.0(2)
C1 Se1 C19 97.9(4)
C1 Se1 Pt1 103.1(2)
C19 Se1 Pt1 100.1(2)
C6 C1 C2 122.0(7)
C6 C1 Se1 118.1(6)
C2 C1 Se1 119.8(6)
C3 C2 C1 117.7(8)
C4 C3 C2 122.3(8)
C3 C4 C5 119.0(9)
C6 C5 C4 120.2(7)
C5 C6 C1 118.7(7)
C8 C7 C12 120.5(8)
C8 C7 P1 118.9(6)
C12 C7 P1 120.5(7)
C7 C8 C9 120.5(7)
C10 C9 C8 118.2(8)
C11 C10 C9 120.9(8)
C10 C11 C12 121.8(8)
C7 C12 C11 118.0(8)
C18 C13 C14 120.2(7)
C18 C13 P1 121.0(6)
C14 C13 P1 118.8(5)
C13 C14 C15 118.6(7)
C16 C15 C14 121.2(8)
C15 C16 C17 119.4(7)
C18 C17 C16 120.2(7)
C17 C18 C13 120.5(8)
C20 C19 Se1 110.2(5)
C19 C20 P1 108.9(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 P1 2.205(2)
Pt1 Cl1 2.3193(15)
Pt1 Cl2 2.3531(19)
Pt1 Se1 2.3724(7)
P1 C13 1.822(8)
P1 C7 1.827(8)
P1 C20 1.840(7)
Se1 C1 1.950(8)
Se1 C19 1.963(8)
C1 C6 1.387(11)
C1 C2 1.398(11)
C2 C3 1.374(13)
C3 C4 1.371(13)
C4 C5 1.411(14)
C5 C6 1.383(13)
C7 C8 1.390(12)
C7 C12 1.391(11)
C8 C9 1.397(12)
C9 C10 1.394(12)
C10 C11 1.354(13)
C11 C12 1.396(13)
C13 C18 1.387(11)
C13 C14 1.392(12)
C14 C15 1.406(11)
C15 C16 1.371(12)
C16 C17 1.399(15)
C17 C18 1.375(12)
C19 C20 1.521(11)
