Photophysics and electrochemistry of a platinum-acetylide disubstituted perylenediimide.
Llewellyn, Ben A.; Slater, Anna G.; Goretzki, Gudrun; Easun, Timothy L.; Sun, Xue-Zhong; Davies, E. Stephen; Argent, Stephen P.; Lewis, William; Beeby, Andrew; George, Michael W.; Champness, Neil R.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 85–94; doi:10.1039/c3dt50874a

data_7029270
_publ_section_title
;
 Photophysics and electrochemistry of a platinum-acetylide disubstituted
 perylenediimide.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              85
_journal_page_last               94
_journal_paper_doi               10.1039/c3dt50874a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C104 H146 N2 O4 P4 Pt2'
_chemical_formula_sum            'C104 H146 N2 O4 P4 Pt2'
_chemical_formula_weight         2002.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.88(3)
_cell_length_b                   14.178(13)
_cell_length_c                   20.595(18)
_cell_measurement_reflns_used    18733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      1.8
_cell_volume                     9893(15)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)
;
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
scan:
Number of images: 180
Slice: -115.0000 - 65.0000
Image width: 1.0000
Exp time: 15.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 15.0000
Phi: 135.0000
XTD: 55.6855
2theta: -24.3627
scan:
Number of images: 117
Slice: -67.0000 - 50.0000
Image width: 1.0000
Exp time: 15.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 60.0000
Phi: 45.0000
XTD: 55.6875
2theta: -23.0865
;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36399
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.939
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.46
_refine_diff_density_min         -3.89
_refine_diff_density_rms         0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8315
_refine_ls_number_restraints     586
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.172
_refine_ls_R_factor_gt           0.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.165P)^2^+160.4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.364
_refine_ls_wR_factor_ref         0.385
_reflns_number_gt                6542
_reflns_number_total             8315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50874a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7029270
_nottingham_internal_coll_name   BWNRCC
_nottingham_internal_coll_number 11445
_nottingham_internal_coll_client BW/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time 15
_nottingham_internal_coll_frame_width 1.0
_nottingham_internal_coll_frame_method omega
_nottingham_internal_coll_user   'Dr Peter N. Horton, NCS'
_nottingham_internal_coll_date   12/06/2012
_nottingham_internal_coll_location SOTON
_nottingham_internal_ncs_number  2012ncs0369
_nottingham_internal_process_user 'Dr Peter N. Horton, NCS'
_nottingham_internal_process_date 12/06.2012
_nottingham_internal_solution_user 'Dr Peter N. Horton, NCS'
_nottingham_internal_solution_date 12/06/2012
_nottingham_internal_refinement_user SPA/AGS
_nottingham_internal_refinement_date 20/06/2012
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 20/6/2012