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_4343977
_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            'C101 H143 B F2 N2 P4 Pt2'
_chemical_formula_weight         1948.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7912(18)
_cell_length_b                   14.8974(12)
_cell_length_c                   33.153(3)
_cell_measurement_reflns_used    12864
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.88
_cell_volume                     10226.4(15)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            62775
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  0.5254
_exptl_absorpt_correction_T_min  0.4450
_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             4008
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         24775
_refine_ls_number_restraints     1714
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                12864
_reflns_number_total             24775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01107_si_002.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        10226.4(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4343977