Near-IR Broadband-Absorbing trans-Bisphosphine Pt(II) Bisacetylide Complexes: Preparation and Study of the Photophysics.
Yang, Wenbo; Karatay, Ahmet; Zhao, Jianzhang; Song, Jian; Zhao, Liang; Xing, Yongheng; Zhang, Caishun; He, Cheng; Yaglioglu, Halime Gul; Hayvali, Mustafa; Elmali, Ayhan; Küçüköz, Betül; Inorganic chemistry 54 (2015) 7492–7505; doi:10.1021/acs.inorgchem.5b01107

data_4343978
_publ_section_title
;
 Near-IR Broadband-Absorbing trans-Bisphosphine Pt(II) Bisacetylide
 Complexes: Preparation and Study of the Photophysics.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7492
_journal_page_last               7505
_journal_paper_doi               10.1021/acs.inorgchem.5b01107
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C127 H169 B3 F6 N6 P4 Pt2'
_chemical_formula_weight         2440.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.092(3)
_cell_angle_beta                 94.011(3)
_cell_angle_gamma                103.690(3)
_cell_formula_units_Z            2
_cell_length_a                   15.292(3)
_cell_length_b                   17.398(3)
_cell_length_c                   25.540(4)
_cell_measurement_reflns_used    17937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      1.52
_cell_volume                     6404(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            47943
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.288
_exptl_absorpt_correction_T_max  0.7253
_exptl_absorpt_correction_T_min  0.5015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1526
_refine_ls_number_reflns         31660
_refine_ls_number_restraints     1229
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                17937
_reflns_number_total             31660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01107_si_003.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343977--4343978.cif.
;
_cod_original_cell_volume        6403.9(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343978