#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:38:18 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178788 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/42/4104273.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_4104273
loop_
_publ_author_name
'Bao-Yu Wang'
'Alice Raphael Karikachery'
'Yunjing Li'
'Anupam Singh'
'Han Baek Lee'
'Wenfang Sun'
'Paul R. Sharp'
_publ_contact_author_address
;125 Chemistry
University of Missouri
Columbia, MO 65211
USA
;
_publ_contact_author_email       sharpp@missouri.edu
_publ_contact_author_fax         573-882-2754
_publ_contact_author_name        'Paul R. Sharp'
_publ_contact_author_phone       572-882-7715
_publ_section_title
;
 Remarkable Bromination and Blue Emission of 9-Anthracenyl Pt(II)
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3150
_journal_page_last               3151
_journal_paper_doi               10.1021/ja809046p
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C26 H38 Br2 P2 Pt'
_chemical_formula_weight         767.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.0050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3975(16)
_cell_length_b                   12.6089(10)
_cell_length_c                   14.2731(12)
_cell_measurement_reflns_used    6768
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.70
_cell_volume                     2712.8(4)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
   L. J. Barbour, X-Seed - Graphical Interface to
   SHELX-97 and POV-Ray, 1999
   ORTEP (Johnson, 1976), ORTEP 3 for Windows (L. J. Farrugia, 1997)
;
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement
;
   SHELXL-97 (Sheldrick, 1997), L. J. Barbour, X-Seed - Graphical Interface to
   SHELX-97 and POV-Ray, 1999
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9112
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    8.249
_exptl_absorpt_correction_T_max  0.2322
_exptl_absorpt_correction_T_min  0.1043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
   Data were corrected for decay and absorption using the program SADABS
   based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.854
_refine_diff_density_min         -2.061
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0185
_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)+(0.0309P)²+0.9139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                2766
_reflns_number_total             2975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja809046p_si_002_2.cif
_cod_data_source_block           Pt(PEt3)2(Br)(10-bromoanthracen-1-yl)_(2)
_cod_original_sg_symbol_H-M      'C 2/c  '
_cod_database_code               4104273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.0000 -0.270387(10) -0.2500 0.01508(6) Uani 1 2 d S
Br1 Br 0.0000 -0.47073(3) -0.2500 0.02697(10) Uani 1 2 d S
Br2 Br 0.0000 0.26622(3) -0.2500 0.03844(12) Uani 1 2 d S
P1 P 0.03404(5) -0.27574(5) -0.37933(6) 0.01850(15) Uani 1 1 d .
C1 C 0.0000 -0.1100(3) -0.2500 0.0173(7) Uani 1 2 d S
C2 C 0.07829(17) -0.0527(2) -0.1631(2) 0.0185(5) Uani 1 1 d .
C3 C 0.16035(17) -0.1065(2) -0.0758(2) 0.0239(6) Uani 1 1 d .
H3 H 0.1611 -0.1819 -0.0743 0.029 Uiso 1 1 calc R
C4 C 0.23749(19) -0.0527(3) 0.0055(2) 0.0298(6) Uani 1 1 d .
H4 H 0.2911 -0.0907 0.0613 0.036 Uiso 1 1 calc R
C5 C 0.2379(2) 0.0592(3) 0.0069(3) 0.0331(7) Uani 1 1 d .
H5 H 0.2917 0.0962 0.0648 0.040 Uiso 1 1 calc R
C6 C 0.1618(2) 0.1147(2) -0.0743(3) 0.0302(7) Uani 1 1 d .
H6 H 0.1634 0.1900 -0.0721 0.036 Uiso 1 1 calc R
C7 C 0.07933(18) 0.0617(2) -0.1630(2) 0.0220(5) Uani 1 1 d .
C8 C 0.0000 0.1141(3) -0.2500 0.0228(8) Uani 1 2 d S
C9 C -0.04193(19) -0.3569(3) -0.5134(2) 0.0309(6) Uani 1 1 d .
H9A H -0.0171 -0.3652 -0.5560 0.037 Uiso 1 1 calc R
H9B H -0.0452 -0.4283 -0.4876 0.037 Uiso 1 1 calc R
C10 C -0.1353(2) -0.3128(4) -0.6014(3) 0.0527(10) Uani 1 1 d .
H10A H -0.1617 -0.3074 -0.5615 0.079 Uiso 1 1 calc R
H10B H -0.1713 -0.3602 -0.6711 0.079 Uiso 1 1 calc R
H10C H -0.1331 -0.2423 -0.6284 0.079 Uiso 1 1 calc R
C11 C 0.03883(18) -0.1531(2) -0.4438(2) 0.0267(6) Uani 1 1 d .
H11A H 0.0350 -0.1723 -0.5143 0.032 Uiso 1 1 calc R
H11B H -0.0144 -0.1105 -0.4742 0.032 Uiso 1 1 calc R
C12 C 0.1205(2) -0.0828(3) -0.3605(3) 0.0349(7) Uani 1 1 d .
H12A H 0.1205 -0.0537 -0.2968 0.052 Uiso 1 1 calc R
H12B H 0.1191 -0.0246 -0.4072 0.052 Uiso 1 1 calc R
H12C H 0.1743 -0.1251 -0.3241 0.052 Uiso 1 1 calc R
C13 C 0.14093(18) -0.3400(3) -0.3054(2) 0.0267(6) Uani 1 1 d .
H13A H 0.1863 -0.2983 -0.2325 0.032 Uiso 1 1 calc R
H13B H 0.1383 -0.4108 -0.2778 0.032 Uiso 1 1 calc R
C14 C 0.1730(2) -0.3546(3) -0.3784(3) 0.0363(7) Uani 1 1 d .
H14A H 0.1294 -0.3963 -0.4509 0.054 Uiso 1 1 calc R
H14B H 0.2300 -0.3919 -0.3294 0.054 Uiso 1 1 calc R
H14C H 0.1802 -0.2851 -0.4019 0.054 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 0.0033 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Pt1 P1 91.668(16) . .
C1 Pt1 P1 91.668(16) . 2_554
P1 Pt1 P1 176.66(3) . 2_554
C1 Pt1 Br1 180.0 . .
P1 Pt1 Br1 88.332(16) . .
P1 Pt1 Br1 88.332(16) 2_554 .
C13 P1 C9 103.40(14) . .
C13 P1 C11 105.52(13) . .
C9 P1 C11 102.07(14) . .
C13 P1 Pt1 110.01(9) . .
C9 P1 Pt1 113.85(10) . .
C11 P1 Pt1 120.36(10) . .
C2 C1 C2 118.5(4) . 2_554
C2 C1 Pt1 120.75(18) . .
C2 C1 Pt1 120.75(18) 2_554 .
C1 C2 C3 120.9(3) . .
C1 C2 C7 121.3(2) . .
C3 C2 C7 117.8(2) . .
C4 C3 C2 121.9(3) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C3 C4 C5 120.2(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 120.5(3) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 121.3(3) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C8 C7 C6 123.9(3) . .
C8 C7 C2 117.8(2) . .
C6 C7 C2 118.3(2) . .
C7 C8 C7 123.3(4) 2_554 .
C7 C8 Br2 118.33(17) 2_554 .
C7 C8 Br2 118.33(18) . .
C10 C9 P1 114.7(2) . .
C10 C9 H9A 108.6 . .
P1 C9 H9A 108.6 . .
C10 C9 H9B 108.6 . .
P1 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 P1 117.0(2) . .
C12 C11 H11A 108.0 . .
P1 C11 H11A 108.0 . .
C12 C11 H11B 108.0 . .
P1 C11 H11B 108.0 . .
H11A C11 H11B 107.3 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 P1 117.6(2) . .
C14 C13 H13A 107.9 . .
P1 C13 H13A 107.9 . .
C14 C13 H13B 107.9 . .
P1 C13 H13B 107.9 . .
H13A C13 H13B 107.2 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.022(4) .
Pt1 P1 2.3200(7) .
Pt1 P1 2.3200(7) 2_554
Pt1 Br1 2.5261(5) .
Br2 C8 1.918(4) .
P1 C13 1.821(3) .
P1 C9 1.825(3) .
P1 C11 1.831(3) .
C1 C2 1.412(3) .
C1 C2 1.412(3) 2_554
C2 C3 1.432(4) .
C2 C7 1.442(4) .
C3 C4 1.364(4) .
C3 H3 0.9500 .
C4 C5 1.412(6) .
C4 H4 0.9500 .
C5 C6 1.363(5) .
C5 H5 0.9500 .
C6 C7 1.435(4) .
C6 H6 0.9500 .
C7 C8 1.393(3) .
C8 C7 1.393(3) 2_554
C9 C10 1.518(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.530(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.524(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 Pt1 P1 C13 117.60(11) . .
P1 Pt1 P1 C13 -62.41(11) 2_554 .
Br1 Pt1 P1 C13 -62.40(11) . .
C1 Pt1 P1 C9 -126.90(11) . .
P1 Pt1 P1 C9 53.10(11) 2_554 .
Br1 Pt1 P1 C9 53.10(11) . .
C1 Pt1 P1 C11 -5.31(11) . .
P1 Pt1 P1 C11 174.69(11) 2_554 .
Br1 Pt1 P1 C11 174.69(11) . .
P1 Pt1 C1 C2 -90.75(11) . .
P1 Pt1 C1 C2 89.25(11) 2_554 .
Br1 Pt1 C1 C2 -53(100) . .
P1 Pt1 C1 C2 89.25(11) . 2_554
P1 Pt1 C1 C2 -90.75(11) 2_554 2_554
Br1 Pt1 C1 C2 127(100) . 2_554
C2 C1 C2 C3 -177.6(3) 2_554 .
Pt1 C1 C2 C3 2.4(3) . .
C2 C1 C2 C7 -0.68(15) 2_554 .
Pt1 C1 C2 C7 179.32(15) . .
C1 C2 C3 C4 177.1(2) . .
C7 C2 C3 C4 0.0(4) . .
C2 C3 C4 C5 1.2(4) . .
C3 C4 C5 C6 -1.3(4) . .
C4 C5 C6 C7 0.1(4) . .
C5 C6 C7 C8 -178.4(2) . .
C5 C6 C7 C2 1.1(4) . .
C1 C2 C7 C8 1.3(3) . .
C3 C2 C7 C8 178.4(2) . .
C1 C2 C7 C6 -178.2(2) . .
C3 C2 C7 C6 -1.2(3) . .
C6 C7 C8 C7 178.9(3) . 2_554
C2 C7 C8 C7 -0.65(14) . 2_554
C6 C7 C8 Br2 -1.1(3) . .
C2 C7 C8 Br2 179.35(14) . .
C13 P1 C9 C10 -172.6(3) . .
C11 P1 C9 C10 -63.2(3) . .
Pt1 P1 C9 C10 68.1(3) . .
C13 P1 C11 C12 -49.4(3) . .
C9 P1 C11 C12 -157.2(2) . .
Pt1 P1 C11 C12 75.7(2) . .
C9 P1 C13 C14 55.8(3) . .
C11 P1 C13 C14 -51.0(3) . .
Pt1 P1 C13 C14 177.7(2) . .
