Exploring the Transphobia Effect on Heteroleptic NHC Cycloplatinated Complexes.
Fuertes, Sara; Chueca, Andrés J; Sicilia, Violeta; Inorganic chemistry 54 (2015) 9885–9895; doi:10.1021/acs.inorgchem.5b01655

data_4346543
_publ_section_title
;
 Exploring the Transphobia Effect on Heteroleptic NHC Cycloplatinated
 Complexes.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9885
_journal_page_last               9895
_journal_paper_doi               10.1021/acs.inorgchem.5b01655
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '(C38 H32 F6 N4 P2 Pt), 0.5 (O C4 H10)'
_chemical_formula_sum            'C40 H37 F6 N4 O0.5 P2 Pt'
_chemical_formula_weight         952.77
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 91.6170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.88740(10)
_cell_length_b                   14.56640(10)
_cell_length_c                   18.5904(2)
_cell_measurement_reflns_used    25315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9880
_cell_measurement_theta_min      4.3840
_cell_volume                     4029.83(6)
_computing_cell_refinement
;
'Sat May 30 17:37:35 2015'
;
_computing_data_collection
;
'Sat May 30 17:37:35 2015'
;
_computing_data_reduction
;
'Sat May 30 17:37:35 2015'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44960
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    3.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         5.463
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9875
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+23.2683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                8654
_reflns_number_total             9875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01655_si_002.cif
_cod_data_source_block           compound10
_cod_original_formula_sum        'C40 H37 F6 N4 O0.50 P2 Pt'
_cod_database_code               4346543