Phosphorescent, liquid-crystalline complexes of platinum(ii): influence of the β-diketonate co-ligand on mesomorphism and emission properties.
Spencer, Matthew; Santoro, Amedeo; Freeman, Gemma R.; Díez, Alvaro; Murray, Paul R.; Torroba, Javier; Whitwood, Adrian C.; Yellowlees, Lesley J.; Williams, J. A. Gareth; Bruce, Duncan W.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14244–14256; doi:10.1039/c2dt31525d

data_7020418
_publ_section_title
;
 Phosphorescent, liquid-crystalline complexes of platinum(ii): influence
 of the \b-diketonate co-ligand on mesomorphism and emission properties.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14244
_journal_page_last               14256
_journal_paper_doi               10.1039/c2dt31525d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C17 H14 F3 N O2 Pt, 0.5(C H Cl3)'
_chemical_formula_sum            'C17.5 H14.5 Cl1.5 F3 N O2 Pt'
_chemical_formula_weight         576.07
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2012-08-13
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                86.305(12)
_cell_angle_beta                 69.598(16)
_cell_angle_gamma                77.406(12)
_cell_formula_units_Z            4
_cell_length_a                   11.988(2)
_cell_length_b                   12.8040(14)
_cell_length_c                   13.095(2)
_cell_measurement_reflns_used    6912
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      32.0717
_cell_measurement_theta_min      2.8103
_cell_volume                     1838.4(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details
;
1 omega -43.00 52.00 1.0000 22.7400
omega____ theta____ kappa____ phi______ frames
- 26.5735 -77.0000 120.0000 95

2 omega -44.00 -11.00 1.0000 22.7400
omega____ theta____ kappa____ phi______ frames
- 26.5735 -77.0000 0.0000 33

3 omega -44.00 51.00 1.0000 22.7400
omega____ theta____ kappa____ phi______ frames
- 26.5735 -37.0000 0.0000 95

4 omega 29.00 94.00 1.0000 22.7400
omega____ theta____ kappa____ phi______ frames
- 26.5735 -141.0000 41.0000 65

5 omega -3.00 90.00 1.0000 22.7400
omega____ theta____ kappa____ phi______ frames
- 26.5735 77.0000 -120.0000 93
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0144645000
_diffrn_orient_matrix_UB_12      0.0190843000
_diffrn_orient_matrix_UB_13      0.0424220000
_diffrn_orient_matrix_UB_21      0.0222683000
_diffrn_orient_matrix_UB_22      -0.0534319000
_diffrn_orient_matrix_UB_23      0.0126833000
_diffrn_orient_matrix_UB_31      0.0588431000
_diffrn_orient_matrix_UB_32      0.0025389000
_diffrn_orient_matrix_UB_33      -0.0369374000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17553
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.18
_diffrn_reflns_theta_min         2.82
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.890
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.1581
_exptl_crystal_size_mid          0.1275
_exptl_crystal_size_min          0.0673
_refine_diff_density_max         11.812
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         11514
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0432P)^2^+14.4974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                9144
_reflns_number_total             11514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31525d.txt
_cod_data_source_block           dwb1132
_cod_original_cell_volume        1838.5(5)
_cod_original_formula_sum        'C17.50 H14.50 Cl1.50 F3 N O2 Pt'
_cod_database_code               7020418
_chemical_oxdiff_formula         'C17 H14 O2 N1 F3 Pt1'
_chemical_oxdiff_usercomment     'Alvaro's adr58'
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97