#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/02/2230252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230252
loop_
_publ_author_name
'Slawin, Alexandra M. Z.'
'Waddell, Paul G.'
'Woollins, J. Derek'
_publ_section_title
;
 trans-Dibromidobis(triphenylphosphane)platinum(II) chloroform
 monosolvate
;
_journal_coeditor_code           BT5541
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m722
_journal_paper_doi               10.1107/S1600536811016849
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pt Br2 (C18 H15 P)2], C H Cl3'
_chemical_formula_moiety         'C36 H30 Br2 P2 Pt, C H Cl3'
_chemical_formula_sum            'C37 H31 Br2 Cl3 P2 Pt'
_chemical_formula_weight         998.82
_chemical_name_systematic
;
trans-Dibromidobis(triphenylphosphane)platinum(II) chloroform
monosolvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.402(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2581(11)
_cell_length_b                   14.5375(13)
_cell_length_c                   20.1433(18)
_cell_measurement_reflns_used    14699
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3
_cell_volume                     3586.4(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection
'SCXmini Benchtop Crystallography System Software (Rigaku, 2006a)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2006b)'
_computing_publication_material  'CrystalStructure (Rigaku, 2006b'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14789
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    6.48
_exptl_absorpt_correction_T_max  0.5997
_exptl_absorpt_correction_T_min  0.3642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.713
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0095P)²+13.9423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                2495
_reflns_number_total             3161
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5541.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230252
_cod_database_fobs_code          2230252
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.5 0.247997(17) 0.25 0.01380(6) Uani d S 1 . .
Br Br1 0.67746(3) 0.24647(3) 0.199294(18) 0.02189(10) Uani d . 1 . .
Cl Cl1 0.06034(12) 0.09593(10) 0.19017(7) 0.0479(3) Uani d . 1 . .
Cl Cl2 -0.0238(3) 0.26606(18) 0.2359(2) 0.0593(12) Uani d P 0.5 . .
P P1 0.40680(8) 0.24595(8) 0.14711(5) 0.0152(2) Uani d . 1 . .
C C1 0.4819(3) 0.2713(2) 0.07256(19) 0.0166(9) Uani d . 1 . .
C C2 0.5531(4) 0.2057(3) 0.0482(2) 0.0276(11) Uani d . 1 . .
H H2 0.5621 0.1485 0.0706 0.033 Uiso calc R 1 . .
C C3 0.6107(4) 0.2230(3) -0.0081(2) 0.0330(12) Uani d . 1 . .
H H3 0.6581 0.1774 -0.0245 0.04 Uiso calc R 1 . .
C C4 0.5996(4) 0.3062(3) -0.0405(2) 0.0276(11) Uani d . 1 . .
H H4 0.6405 0.3183 -0.0786 0.033 Uiso calc R 1 . .
C C5 0.5295(4) 0.3713(3) -0.0178(2) 0.0274(11) Uani d . 1 . .
H H5 0.5203 0.428 -0.0408 0.033 Uiso calc R 1 . .
C C6 0.4719(3) 0.3544(3) 0.0389(2) 0.0231(10) Uani d . 1 . .
H H6 0.4249 0.4006 0.0549 0.028 Uiso calc R 1 . .
C C7 0.3475(3) 0.1333(2) 0.1283(2) 0.0153(9) Uani d . 1 . .
C C8 0.3484(3) 0.0654(3) 0.1772(2) 0.0181(10) Uani d . 1 . .
H H8 0.381 0.0775 0.2199 0.022 Uiso calc R 1 . .
C C9 0.3014(4) -0.0204(3) 0.1635(2) 0.0246(10) Uani d . 1 . .
H H9 0.3021 -0.0664 0.1969 0.03 Uiso calc R 1 . .
C C10 0.2541(4) -0.0387(3) 0.1017(2) 0.0243(10) Uani d . 1 . .
H H10 0.22 -0.0964 0.0932 0.029 Uiso calc R 1 . .
C C11 0.2563(4) 0.0275(3) 0.0518(2) 0.0278(11) Uani d . 1 . .
H H11 0.2259 0.014 0.0087 0.033 Uiso calc R 1 . .
C C12 0.3027(4) 0.1131(3) 0.0648(2) 0.0248(10) Uani d . 1 . .
H H12 0.3041 0.1581 0.0307 0.03 Uiso calc R 1 . .
C C13 0.2975(3) 0.3308(3) 0.14371(19) 0.0171(9) Uani d . 1 . .
C C14 0.1927(3) 0.3134(3) 0.1176(2) 0.0250(10) Uani d . 1 . .
H H14 0.1743 0.254 0.1009 0.03 Uiso calc R 1 . .
C C15 0.1145(4) 0.3834(3) 0.1160(2) 0.0330(12) Uani d . 1 . .
H H15 0.0427 0.3715 0.0985 0.04 Uiso calc R 1 . .
C C16 0.1417(4) 0.4701(3) 0.1400(2) 0.0359(13) Uani d . 1 . .
H H16 0.0882 0.5174 0.1392 0.043 Uiso calc R 1 . .
C C17 0.2453(4) 0.4882(3) 0.1649(2) 0.0346(12) Uani d . 1 . .
H H17 0.2639 0.5481 0.1804 0.041 Uiso calc R 1 . .
C C18 0.3229(4) 0.4186(3) 0.1673(2) 0.0253(11) Uani d . 1 . .
H H18 0.3943 0.431 0.1854 0.03 Uiso calc R 1 . .
C C19 0.0326(8) 0.1586(7) 0.2592(6) 0.035(3) Uani d P 0.5 . .
H H19 0.093(8) 0.172(7) 0.280(5) 0.04(3) Uiso d P 0.5 . .
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'
Br Br -0.2901 2.4595 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Pt1 P1 . 2_655 178.54(6) ?
P1 Pt1 Br1 . . 92.30(3) ?
P1 Pt1 Br1 2_655 . 87.69(3) ?
P1 Pt1 Br1 . 2_655 87.69(3) ?
P1 Pt1 Br1 2_655 2_655 92.30(3) ?
Br1 Pt1 Br1 . 2_655 178.96(3) ?
Cl2 Cl2 C19 2 2 90.3(4) ?
Cl2 Cl2 C19 2 . 62.9(3) ?
C13 P1 C7 . . 108.31(19) ?
C13 P1 C1 . . 103.16(18) ?
C7 P1 C1 . . 102.66(17) ?
C13 P1 Pt1 . . 111.00(13) ?
C7 P1 Pt1 . . 111.91(13) ?
C1 P1 Pt1 . . 118.91(13) ?
C6 C1 C2 . . 117.8(4) ?
C6 C1 P1 . . 122.5(3) ?
C2 C1 P1 . . 119.6(3) ?
C3 C2 C1 . . 120.8(4) ?
C3 C2 H2 . . 119.6 ?
C1 C2 H2 . . 119.6 ?
C4 C3 C2 . . 120.3(4) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C5 C4 C3 . . 119.9(4) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 120.1(4) ?
C4 C5 H5 . . 120 ?
C6 C5 H5 . . 120 ?
C5 C6 C1 . . 121.1(4) ?
C5 C6 H6 . . 119.4 ?
C1 C6 H6 . . 119.4 ?
C8 C7 C12 . . 119.2(4) ?
C8 C7 P1 . . 119.8(3) ?
C12 C7 P1 . . 121.0(3) ?
C7 C8 C9 . . 120.1(4) ?
C7 C8 H8 . . 120 ?
C9 C8 H8 . . 120 ?
C10 C9 C8 . . 120.4(4) ?
C10 C9 H9 . . 119.8 ?
C8 C9 H9 . . 119.8 ?
C9 C10 C11 . . 120.0(4) ?
C9 C10 H10 . . 120 ?
C11 C10 H10 . . 120 ?
C12 C11 C10 . . 120.1(4) ?
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C11 C12 C7 . . 120.1(4) ?
C11 C12 H12 . . 119.9 ?
C7 C12 H12 . . 119.9 ?
C14 C13 C18 . . 119.1(4) ?
C14 C13 P1 . . 123.9(3) ?
C18 C13 P1 . . 117.0(3) ?
C13 C14 C15 . . 119.9(4) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C16 C15 C14 . . 120.0(4) ?
C16 C15 H15 . . 120 ?
C14 C15 H15 . . 120 ?
C17 C16 C15 . . 120.5(4) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C16 C17 C18 . . 119.7(4) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
C17 C18 C13 . . 120.8(4) ?
C17 C18 H18 . . 119.6 ?
C13 C18 H18 . . 119.6 ?
C19 C19 Cl2 2 2 87.8(4) ?
C19 C19 Cl1 2 . 82.2(13) ?
Cl2 C19 Cl1 2 . 126.8(7) ?
C19 C19 Cl2 2 . 62.8(3) ?
Cl1 C19 Cl2 . . 110.2(6) ?
C19 C19 Cl1 2 2 69.5(12) ?
Cl2 C19 Cl1 2 2 114.8(7) ?
Cl1 C19 Cl1 . 2 110.0(5) ?
Cl2 C19 Cl1 . 2 110.3(6) ?
C19 C19 H19 2 . 166(7) ?
Cl2 C19 H19 2 . 78(7) ?
Cl1 C19 H19 . . 109(7) ?
Cl2 C19 H19 . . 104(7) ?
Cl1 C19 H19 2 . 113(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 P1 . 2.3245(9) ?
Pt1 P1 2_655 2.3245(9) ?
Pt1 Br1 . 2.4417(4) ?
Pt1 Br1 2_655 2.4417(4) ?
Cl1 C19 . 1.708(12) ?
Cl1 C19 2 1.807(11) ?
Cl2 Cl2 2 0.796(6) ?
Cl2 C19 2 1.569(11) ?
Cl2 C19 . 1.763(10) ?
P1 C13 . 1.820(4) ?
P1 C7 . 1.825(4) ?
P1 C1 . 1.831(4) ?
C1 C6 . 1.389(5) ?
C1 C2 . 1.394(6) ?
C2 C3 . 1.385(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.378(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.370(6) ?
C4 H4 . 0.95 ?
C5 C6 . 1.389(6) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.395(5) ?
C7 C12 . 1.400(6) ?
C8 C9 . 1.396(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.376(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.392(6) ?
C10 H10 . 0.95 ?
C11 C12 . 1.390(6) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C14 . 1.391(6) ?
C13 C18 . 1.393(6) ?
C14 C15 . 1.397(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.386(7) ?
C15 H15 . 0.95 ?
C16 C17 . 1.371(7) ?
C16 H16 . 0.95 ?
C17 C18 . 1.389(6) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C19 2 0.865(18) ?
C19 Cl2 2 1.569(10) ?
C19 Cl1 2 1.807(11) ?
C19 H19 . 0.86(9) ?
