Chromophore-labelled, luminescent platinum complexes: syntheses, structures, and spectroscopic properties.
Stacey, Oliver J.; Ward, Benjamin D.; Coles, Simon J.; Horton, Peter N.; Pope, Simon J. A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10297–10307; doi:10.1039/c6dt01335j

data_7039370
_publ_section_title
;
 Chromophore-labelled, luminescent platinum complexes: syntheses,
 structures, and spectroscopic properties.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10297
_journal_page_last               10307
_journal_paper_doi               10.1039/c6dt01335j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C46 H44 N2 O3 Pt, 0.5(C7 H8)'
_chemical_formula_sum            'C49.5 H48 N2 O3 Pt'
_chemical_formula_weight         913.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-21 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                77.279(3)
_cell_angle_beta                 83.655(3)
_cell_angle_gamma                76.145(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9153(5)
_cell_length_b                   12.6111(9)
_cell_length_c                   18.5893(13)
_cell_measurement_reflns_used    26819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     1975.7(2)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle \k goniometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26820
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.533
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.597
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       Plate
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.697
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9045
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.6906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8652
_reflns_number_total             9045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01335j2.cif
_cod_data_source_block           PtL4acac
_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/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039369--7039370.cif.
;
_cod_original_formula_sum        'C49.50 H48 N2 O3 Pt'
_cod_database_code               7039370
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.479
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              12817