#------------------------------------------------------------------------------
#$Date: 2017-07-01 05:20:22 +0300 (Sat, 01 Jul 2017) $
#$Revision: 198301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/35/7043503.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_7043503
loop_
_publ_author_name
'Zhang, Yuzhen'
'Hauke, Cory E.'
'Crawley, Matthew R.'
'Schurr, Bradley E.'
'Fulong, Cressa Ria P.'
'Cook, Timothy'
_publ_section_title
;
 Increasing phosphorescent quantum yields and lifetimes of
 platinum-alkynyl complexes with extended conjugation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01817G
_journal_year                    2017
_chemical_formula_moiety         'C28 H44 N2 P2 Pt, 2(C F3 O3 S)'
_chemical_formula_sum            'C30 H44 F6 N2 O6 P2 Pt S2'
_chemical_formula_weight         963.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-04-26 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.2838(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9921(4)
_cell_length_b                   20.8912(9)
_cell_length_c                   10.4273(4)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    105.49
_cell_measurement_theta_max      31.050
_cell_measurement_theta_min      3.062
_cell_volume                     1880.25(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      105.49
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37739
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.101
_diffrn_reflns_theta_min         2.819
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.999
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0799 before and 0.0386 after correction. The Ratio of minimum to maximum transmission is 0.7229. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       Block
_exptl_crystal_F_000             960
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Vapor diffusion of ether into methanol'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.405
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²+1.1060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5254
_reflns_number_total             6007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01817g3.cif
_cod_data_source_block           mrc_3_methylated_0m
_cod_database_code               7043503
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.447
_shelx_estimated_absorpt_t_min   0.245
_olex2_refinement_description
;
;
_olex2_exptl_crystal_mounting_method 'MiTeGen MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.5000 0.0000 0.0000 0.00843(3) Uani 1 2 d S T P
P1 P 0.37053(5) 0.04503(2) 0.13978(4) 0.01149(7) Uani 1 1 d . . .
S1 S -0.12513(5) 0.18272(2) 0.56469(4) 0.01566(7) Uani 1 1 d . . .
N1 N 0.89396(15) 0.28204(6) 0.15036(13) 0.0139(2) Uani 1 1 d . . .
C1 C 0.62649(18) 0.07944(7) 0.02453(15) 0.0121(3) Uani 1 1 d . . .
C3 C 0.78417(17) 0.18681(7) 0.03876(15) 0.0119(3) Uani 1 1 d . . .
C2 C 0.69939(18) 0.12895(7) 0.03718(15) 0.0133(3) Uani 1 1 d . . .
C7 C 0.81137(17) 0.22812(7) 0.14788(15) 0.0128(3) Uani 1 1 d . . .
C6 C 0.95276(19) 0.29840(8) 0.04884(17) 0.0177(3) Uani 1 1 d . . .
C4 C 0.84227(19) 0.20413(8) -0.06809(16) 0.0157(3) Uani 1 1 d . . .
C5 C 0.9267(2) 0.26008(8) -0.06212(18) 0.0191(3) Uani 1 1 d . . .
C8 C 0.9200(3) 0.32499(9) 0.26669(19) 0.0245(4) Uani 1 1 d . . .
F3 F -0.10014(14) 0.09336(7) 0.39585(14) 0.0401(3) Uani 1 1 d . . .
F1 F 0.08708(16) 0.09451(7) 0.57711(15) 0.0456(4) Uani 1 1 d . . .
O3 O -0.20839(15) 0.13811(6) 0.62546(13) 0.0222(3) Uani 1 1 d . . .
F2 F 0.07518(14) 0.16584(6) 0.42686(13) 0.0343(3) Uani 1 1 d . . .
O1 O -0.00927(16) 0.22034(7) 0.65735(14) 0.0300(3) Uani 1 1 d . . .
O2 O -0.22023(16) 0.21735(7) 0.45177(13) 0.0278(3) Uani 1 1 d . . .
C15 C -0.01039(19) 0.13114(10) 0.48749(17) 0.0219(4) Uani 1 1 d . . .
C11 C 0.2162(2) -0.00437(8) 0.16987(19) 0.0184(3) Uani 1 1 d . . .
C13 C 0.4988(2) 0.06453(8) 0.30407(16) 0.0184(3) Uani 1 1 d . . .
C9 C 0.2800(2) 0.12070(8) 0.07444(18) 0.0180(3) Uani 1 1 d . . .
C14 C 0.5973(3) 0.00781(10) 0.3708(2) 0.0278(4) Uani 1 1 d . . .
C12 C 0.1145(2) 0.02749(10) 0.2466(2) 0.0244(4) Uani 1 1 d . . .
C10 C 0.1599(2) 0.11172(10) -0.0602(2) 0.0261(4) Uani 1 1 d . . .
H7 H 0.772(2) 0.2215(9) 0.2196(19) 0.012(5) Uiso 1 1 d . . .
H13A H 0.565(3) 0.0986(11) 0.292(2) 0.026(6) Uiso 1 1 d . . .
H9A H 0.233(2) 0.1399(10) 0.141(2) 0.018(5) Uiso 1 1 d . . .
H6 H 1.013(2) 0.3366(10) 0.061(2) 0.019(5) Uiso 1 1 d . . .
H5 H 0.967(2) 0.2716(10) -0.133(2) 0.021(5) Uiso 1 1 d . . .
H14A H 0.663(3) -0.0077(11) 0.312(3) 0.035(7) Uiso 1 1 d . . .
H11A H 0.156(3) -0.0183(11) 0.083(2) 0.023(5) Uiso 1 1 d . . .
H13B H 0.435(2) 0.0810(10) 0.362(2) 0.024(5) Uiso 1 1 d . . .
H14B H 0.669(3) 0.0195(12) 0.458(3) 0.034(6) Uiso 1 1 d . . .
H12A H 0.180(3) 0.0457(11) 0.330(2) 0.029(6) Uiso 1 1 d . . .
H9B H 0.360(2) 0.1478(10) 0.068(2) 0.021(5) Uiso 1 1 d . . .
H8A H 0.917(3) 0.3021(12) 0.340(3) 0.040(7) Uiso 1 1 d . . .
H10A H 0.131(3) 0.1507(12) -0.105(2) 0.030(6) Uiso 1 1 d . . .
H4 H 0.828(2) 0.1770(10) -0.142(2) 0.019(5) Uiso 1 1 d . . .
H12B H 0.052(3) 0.0618(11) 0.197(2) 0.025(6) Uiso 1 1 d . . .
H8B H 1.016(3) 0.3476(13) 0.284(3) 0.049(8) Uiso 1 1 d . . .
H10B H 0.068(3) 0.0923(12) -0.047(2) 0.039(7) Uiso 1 1 d . . .
H11B H 0.270(2) -0.0445(11) 0.220(2) 0.026(6) Uiso 1 1 d . . .
H10C H 0.205(3) 0.0828(11) -0.120(2) 0.031(6) Uiso 1 1 d . . .
H14C H 0.530(3) -0.0282(13) 0.388(3) 0.039(7) Uiso 1 1 d . . .
H12C H 0.041(4) -0.0041(11) 0.264(3) 0.041(8) Uiso 1 1 d . . .
H8C H 0.841(4) 0.3574(15) 0.250(3) 0.062(9) 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
P1 Pt1 P1 180.0 3_655 .
C1 Pt1 P1 92.86(4) 3_655 .
C1 Pt1 P1 87.14(4) 3_655 3_655
C1 Pt1 P1 92.86(4) . 3_655
C1 Pt1 P1 87.14(4) . .
C1 Pt1 C1 180.0 3_655 .
C11 P1 Pt1 114.88(6) . .
C13 P1 Pt1 112.75(6) . .
C13 P1 C11 106.01(8) . .
C9 P1 Pt1 111.70(6) . .
C9 P1 C11 105.89(8) . .
C9 P1 C13 104.85(8) . .
O3 S1 C15 103.79(8) . .
O1 S1 O3 115.05(8) . .
O1 S1 O2 115.23(9) . .
O1 S1 C15 103.05(8) . .
O2 S1 O3 114.81(8) . .
O2 S1 C15 102.42(8) . .
C7 N1 C6 122.08(14) . .
C7 N1 C8 119.01(14) . .
C6 N1 C8 118.91(14) . .
C2 C1 Pt1 177.88(14) . .
C7 C3 C2 120.32(14) . .
C7 C3 C4 117.96(14) . .
C4 C3 C2 121.71(14) . .
C1 C2 C3 174.51(16) . .
N1 C7 C3 120.24(14) . .
N1 C6 C5 120.03(15) . .
C5 C4 C3 120.19(15) . .
C6 C5 C4 119.48(15) . .
F3 C15 S1 111.34(12) . .
F3 C15 F1 108.20(18) . .
F3 C15 F2 107.27(15) . .
F1 C15 S1 111.84(12) . .
F1 C15 F2 106.91(14) . .
F2 C15 S1 111.05(13) . .
C12 C11 P1 116.08(12) . .
C14 C13 P1 112.86(13) . .
C10 C9 P1 111.40(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.3057(4) .
Pt1 P1 2.3057(4) 3_655
Pt1 C1 1.9876(15) .
Pt1 C1 1.9875(15) 3_655
P1 C11 1.8255(17) .
P1 C13 1.8229(17) .
P1 C9 1.8204(17) .
S1 O3 1.4479(13) .
S1 O1 1.4396(14) .
S1 O2 1.4410(13) .
S1 C15 1.8275(18) .
N1 C7 1.345(2) .
N1 C6 1.353(2) .
N1 C8 1.474(2) .
C1 C2 1.212(2) .
C3 C2 1.427(2) .
C3 C7 1.394(2) .
C3 C4 1.404(2) .
C6 C5 1.372(2) .
C4 C5 1.386(2) .
F3 C15 1.325(2) .
F1 C15 1.329(2) .
F2 C15 1.338(2) .
C11 C12 1.527(2) .
C13 C14 1.525(3) .
C9 C10 1.524(3) .
