Tuning the Luminescent Properties of Pt(II) Acetylide Complexes through Varying the Electronic Properties of N-Heterocyclic Carbene Ligands.
Zhang, Yuzhen; Clavadetscher, Jessica; Bachmann, Michael; Blacque, Olivier; Venkatesan, Koushik; Inorganic chemistry 53 (2014) 756–771; doi:10.1021/ic401841n

data_4337103
_publ_section_title
;
 Tuning the Luminescent Properties of Pt(II) Acetylide Complexes through
 Varying the Electronic Properties of N-Heterocyclic Carbene Ligands.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              756
_journal_page_last               771
_journal_paper_doi               10.1021/ic401841n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C41 H40 F2 N4 Pt, C H4 O, H2 O'
_chemical_formula_sum            'C42 H46 F2 N4 O2 Pt'
_chemical_formula_weight         871.92
_chemical_name_systematic
;
bis(4-Fluorophenylethynyl)-(1,1'-dipentyl-3,3'-methylene-bis(benzimidazoline)
-2,2'-diylidene)-platinum(II) methanol water solvate 1/1/1
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2013-07-11
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7433(2)
_cell_length_b                   21.0614(3)
_cell_length_c                   13.1858(1)
_cell_measurement_reflns_used    10505
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      2.5
_cell_volume                     3816.67(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL2013, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS97, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.885
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 2869 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.020(4)
_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     517
_refine_ls_number_reflns         9470
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7134
_reflns_number_total             9470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic401841n_si_002.cif
_cod_data_source_block           1a_ccdc950234
_cod_database_code               4337103
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C23-C24A = C23-C24B = C24A-C25A = C24B-C25B
 1.53 with sigma of 0.01
 C18A-C19A = C18B-C19B = C19B-C20B = C19A-C20A
 1.53 with sigma of 0.01
 C18A-C20A
 2.55 with sigma of 0.02
 C17-C18A \\sim C17-C18B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C19B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C21 \\sim C22 \\sim C23: within 2A with sigma of 0.005 and sigma for terminal
 atoms of 0.01
C16 \\sim C17 \\sim C18A \\sim C18B \\sim C19A \\sim C19B \\sim C20A \\sim
 C20B: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C22 \\sim C23 \\sim C24A \\sim C24B \\sim C25A \\sim C25B: within 2A with sigma
 of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H17A(0.5) H17B(0.5) H17C(0.5) H17D(0.5) C18A(0.5) H18A(0.5)
 H18B(0.5) C18B(0.5) H18C(0.5) H18D(0.5) C19A(0.5) H19A(0.5) H19B(0.5)
 C19B(0.5) H19C(0.5) H19D(0.5) C20A(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
 C20B(0.5) H20A(0.5) H20B(0.5) H20C(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
 H23D(0.5) C24A(0.5) H24A(0.5) H24B(0.5) C24B(0.5) H24C(0.5) H24D(0.5)
 C25A(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C25B(0.5) H25D(0.5) H25E(0.5) H25F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), C17(H17A,H17B), C17(H17C,H17D), C18A(H18A,H18B),
 C18B(H18C,H18D), C19A(H19A,H19B), C19B(H19C,H19D), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C23(H23C,H23D), C24A(H24A,H24B), C24B(H24C,H24D)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C29(H29), C30(H30), C32(H32), C33(H33), C37(H37), C38(H38), C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C20A(H20D,H20E,H20F), C20B(H20A,H20B,H20C), C25A(H25A,H25B,H25C), C25B(H25D,
 H25E,H25F), C42(H42A,H42B,H42C)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelxl_version_number           2013-4