Luminescent Pincer-Type Cyclometalated Platinum(II) Complexes with Auxiliary Isocyanide Ligands: Phase-Transfer Preparation, Solvatomorphism, and Self-Aggregation
Chen, Yong; Lu, Wei; Che, Chi-Ming; Organometallics 32 (2013) 350–; doi:10.1021/om300965b

data_4079859
_publ_section_title
;
 Luminescent Pincer-Type Cyclometalated Platinum(II) Complexes with
 Auxiliary Isocyanide Ligands: Phase-Transfer Preparation,
 Solvatomorphism, and Self-Aggregation
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              350
_journal_paper_doi               10.1021/om300965b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C25 H18 N3 Pt, F6 P'
_chemical_formula_sum            'C25 H18 F6 N3 P Pt'
_chemical_formula_weight         700.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8422(3)
_cell_length_b                   24.1071(12)
_cell_length_c                   15.0351(8)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      90
_cell_measurement_theta_min      4
_cell_volume                     2480.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4449
_diffrn_reflns_theta_full        66.10
_diffrn_reflns_theta_max         66.10
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    11.782
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.518
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.240
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1713
_refine_ls_number_restraints     292
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1575P)^2^+5.4988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                1657
_reflns_number_total             1713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300965b_si_005.cif
_cod_data_source_block           luwei3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4079859