Photophysical Properties of Cyclometalated Platinum(II) Diphosphine Compounds in the Solid State and in PMMA Films.
Coffey, Belle; Clough, Lily; Bartkus, Daphne D.; McClellan, Ian C.; Greenberg, Matthew W.; LaFratta, Christopher N.; Tanski, Joseph M.; Anderson, Craig M.; ACS omega 6 (2021) 28316–28325; doi:10.1021/acsomega.1c04509

data_4519122
_publ_section_title
;
 Photophysical Properties of Cyclometalated Platinum(II) Diphosphine
 Compounds in the Solid State and in PMMA Films.
;
_journal_issue                   42
_journal_name_full               'ACS omega'
_journal_page_first              28316
_journal_page_last               28325
_journal_paper_doi               10.1021/acsomega.1c04509
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C45 H36 N P2 Pt S, Cl O4, C3 H6 O'
_chemical_formula_sum            'C48 H42 Cl N O5 P2 Pt S'
_chemical_formula_weight         1037.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                70.1030(10)
_cell_angle_beta                 86.5520(10)
_cell_angle_gamma                65.4530(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2464(9)
_cell_length_b                   12.8292(10)
_cell_length_c                   15.9630(12)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      30.5108
_cell_measurement_theta_min      2.1810
_cell_volume                     2135.4(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2019.9.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'SHELXTL2014 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0396
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53742
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.521
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         12961
_refine_ls_number_restraints     373
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.2256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                11447
_reflns_number_total             12961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c04509_si_002.cif
_cod_data_source_block           CA2649Pt
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4519122
_shelx_res_checksum              87436
_shelx_hkl_checksum              80002