#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:18:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178687 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/98/4079859.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4079859
loop_
_publ_author_name
'Chen, Yong'
'Lu, Wei'
'Che, Chi-Ming'
_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/[σ²(Fo²)+(0.1575P)²+5.4988P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.7500 0.49380(3) 0.0836(6) 0.0804(4) Uani 1 2 d S
P1 P 0.7500 0.1526(4) 0.0800(10) 0.164(2) Uani 1 2 d SDU
F1 F 0.608(3) 0.1265(7) 0.0118(11) 0.164(2) Uani 1 1 d DU
F2 F 0.625(3) 0.1795(7) 0.1544(10) 0.164(2) Uani 1 1 d DU
F3 F 0.651(5) 0.2064(9) 0.0451(18) 0.164(2) Uani 0.50 1 d PDU
F4 F 0.661(5) 0.1012(9) 0.127(2) 0.164(2) Uani 0.50 1 d PDU
N1 N 0.7500 0.5235(10) 0.2164(13) 0.081(4) Uani 1 2 d SU
C1 C 0.7500 0.5806(15) 0.238(2) 0.108(7) Uani 1 2 d SU
H1A H 0.7500 0.6069 0.1923 0.129 Uiso 1 2 calc SR
C2 C 0.7500 0.5984(15) 0.329(2) 0.114(7) Uani 1 2 d SU
H2A H 0.7500 0.6358 0.3442 0.136 Uiso 1 2 calc SR
C3 C 0.7500 0.5574(18) 0.393(2) 0.119(7) Uani 1 2 d SU
H3A H 0.7500 0.5696 0.4516 0.143 Uiso 1 2 calc SR
C4 C 0.7500 0.5037(13) 0.382(2) 0.104(7) Uani 1 2 d SU
H4A H 0.7500 0.4782 0.4285 0.125 Uiso 1 2 calc SR
C5 C 0.7500 0.4874(12) 0.2798(16) 0.083(4) Uani 1 2 d SU
N2 N 0.7500 0.4366(12) -0.0026(17) 0.081(5) Uani 1 2 d SU
C12 C 0.7500 0.3776(13) 0.0210(15) 0.083(5) Uani 1 2 d SU
C13 C 0.7500 0.3362(14) -0.0486(19) 0.099(6) Uani 1 2 d SU
H13A H 0.7500 0.2989 -0.0330 0.119 Uiso 1 2 calc SR
C14 C 0.7500 0.3484(18) -0.1240(17) 0.110(7) Uani 1 2 d SU
H14A H 0.7500 0.3184 -0.1628 0.132 Uiso 1 2 calc SR
C15 C 0.7500 0.4006(18) -0.1661(19) 0.122(8) Uani 1 2 d SU
H15A H 0.7500 0.4066 -0.2272 0.146 Uiso 1 2 calc SR
C16 C 0.7500 0.4388(19) -0.106(2) 0.113(8) Uani 1 2 d SU
H16A H 0.7500 0.4746 -0.1283 0.136 Uiso 1 2 calc SR
C6 C 0.7500 0.4342(11) 0.2545(16) 0.082(4) Uani 1 2 d SDU
C7 C 0.7500 0.3860(11) 0.3053(14) 0.090(5) Uani 1 2 d SDU
H7A H 0.7500 0.3886 0.3670 0.108 Uiso 1 2 calc SR
C8 C 0.7500 0.3314(16) 0.2632(9) 0.108(7) Uani 1 2 d SDU
H8A H 0.7500 0.2990 0.2967 0.129 Uiso 1 2 calc SR
C9 C 0.7500 0.3301(10) 0.1709(8) 0.082(4) Uani 1 2 d SDU
H9A H 0.7500 0.2957 0.1431 0.098 Uiso 1 2 calc SR
C10 C 0.7500 0.3770(12) 0.1178(16) 0.083(5) Uani 1 2 d SU
C11 C 0.7500 0.4247(12) 0.1632(16) 0.084(6) Uani 1 2 d SU
N3 N 0.7500 0.6019(10) -0.0339(17) 0.090(5) Uani 1 2 d SU
C17 C 0.7500 0.5635(9) 0.0160(16) 0.074(4) Uani 1 2 d SU
C18 C 0.7500 0.6499(12) -0.0816(19) 0.095(5) Uani 1 2 d SU
C19 C 0.7500 0.6406(14) -0.177(2) 0.115(7) Uani 1 2 d SU
C20 C 0.7500 0.6903(17) -0.224(3) 0.147(9) Uani 1 2 d SU
H20A H 0.7500 0.6913 -0.2863 0.176 Uiso 1 2 calc SR
C21 C 0.7500 0.7396(16) -0.172(3) 0.163(10) Uani 1 2 d SU
H21A H 0.7500 0.7722 -0.2049 0.195 Uiso 1 2 calc SR
C22 C 0.7500 0.7472(16) -0.092(2) 0.154(9) Uani 1 2 d SU
H22A H 0.7500 0.7828 -0.0679 0.184 Uiso 1 2 calc SR
C23 C 0.7500 0.7027(14) -0.041(2) 0.118(7) Uani 1 2 d SU
C24 C 0.7500 0.5833(17) -0.227(2) 0.122(10) Uani 1 2 d SU
H24A H 0.7500 0.5563 -0.1798 0.182 Uiso 1 2 d SR
H24B H 0.6354 0.5785 -0.2628 0.182 Uiso 0.50 1 d PR
C25 C 0.7500 0.7046(13) 0.0601(19) 0.119(8) Uani 1 2 d SU
H25A H 0.7500 0.7432 0.0762 0.179 Uiso 1 2 d SR
H25B H 0.6354 0.6870 0.0839 0.179 Uiso 0.50 1 d PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Pt1 C17 105.7(10) . .
N2 Pt1 C11 78.9(9) . .
C17 Pt1 C11 175.4(10) . .
N2 Pt1 N1 152.9(10) . .
C17 Pt1 N1 101.4(9) . .
C11 Pt1 N1 74.0(10) . .
F1 P1 F1 77.8(17) . 4_655
F1 P1 F2 174.5(14) . 4_655
F1 P1 F2 107.6(10) 4_655 4_655
F1 P1 F2 107.6(10) . .
F1 P1 F2 174.5(14) 4_655 .
F2 P1 F2 67.0(16) 4_655 .
F1 P1 F3 113.0(16) . 4_655
F1 P1 F3 80.9(14) 4_655 4_655
F2 P1 F3 69.8(13) 4_655 4_655
F2 P1 F3 97.8(15) . 4_655
F1 P1 F3 80.9(14) . .
F1 P1 F3 113.0(16) 4_655 .
F2 P1 F3 97.8(15) 4_655 .
F2 P1 F3 69.8(13) . .
F3 P1 F3 52(3) 4_655 .
F1 P1 F4 74.5(15) . .
F1 P1 F4 103.1(17) 4_655 .
F2 P1 F4 102.6(17) 4_655 .
F2 P1 F4 77.5(14) . .
F3 P1 F4 172(2) 4_655 .
F3 P1 F4 130.4(19) . .
F1 P1 F4 103.1(17) . 4_655
F1 P1 F4 74.5(15) 4_655 4_655
F2 P1 F4 77.5(14) 4_655 4_655
F2 P1 F4 102.6(17) . 4_655
F3 P1 F4 130.4(19) 4_655 4_655
F3 P1 F4 172(2) . 4_655
F4 P1 F4 46(3) . 4_655
P1 F2 F2 56.5(8) . 4_655
F3 F3 P1 64.1(13) 4_655 .
F4 F4 P1 66.9(13) 4_655 .
C5 N1 C1 119(3) . .
C5 N1 Pt1 117.9(19) . .
C1 N1 Pt1 123(2) . .
C2 C1 N1 120(3) . .
C1 C2 C3 117(3) . .
C4 C3 C2 129(3) . .
C3 C4 C5 112(3) . .
N1 C5 C6 116(2) . .
N1 C5 C4 123(3) . .
C6 C5 C4 121(2) . .
C12 N2 C16 106(3) . .
C12 N2 Pt1 122.8(18) . .
C16 N2 Pt1 131(2) . .
C13 C12 N2 120(2) . .
C13 C12 C10 136(3) . .
N2 C12 C10 105(3) . .
C14 C13 C12 122(3) . .
C13 C14 C15 131(4) . .
C16 C15 C14 109(2) . .
C15 C16 N2 133(3) . .
C5 C6 C7 130(3) . .
C5 C6 C11 116(2) . .
C7 C6 C11 114(2) . .
C6 C7 C8 121(2) . .
C9 C8 C7 117(3) . .
C10 C9 C8 124(3) . .
C11 C10 C9 114(2) . .
C11 C10 C12 120(3) . .
C9 C10 C12 126(3) . .
C10 C11 C6 130(2) . .
C10 C11 Pt1 113.6(16) . .
C6 C11 Pt1 116(2) . .
C17 N3 C18 173(3) . .
N3 C17 Pt1 172(2) . .
N3 C18 C23 122(3) . .
N3 C18 C19 113(3) . .
C23 C18 C19 125(3) . .
C20 C19 C18 112(3) . .
C20 C19 C24 121(3) . .
C18 C19 C24 127(3) . .
C19 C20 C21 116(4) . .
C22 C21 C20 132(4) . .
C21 C22 C23 117(4) . .
C22 C23 C18 119(3) . .
C22 C23 C25 124(3) . .
C18 C23 C25 117(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N2 1.89(3) .
Pt1 C17 1.96(2) .
Pt1 C11 2.05(2) .
Pt1 N1 2.12(2) .
P1 F1 1.547(11) .
P1 F1 1.547(11) 4_655
P1 F2 1.551(11) 4_655
P1 F2 1.551(11) .
P1 F3 1.556(12) 4_655
P1 F3 1.556(12) .
P1 F4 1.556(12) .
P1 F4 1.556(12) 4_655
F2 F2 1.71(4) 4_655
F3 F3 1.36(7) 4_655
F4 F4 1.22(7) 4_655
N1 C5 1.29(3) .
N1 C1 1.41(4) .
C1 C2 1.44(5) .
C2 C3 1.38(5) .
C3 C4 1.30(5) .
C4 C5 1.59(4) .
C5 C6 1.34(4) .
N2 C12 1.47(4) .
N2 C16 1.55(4) .
C12 C13 1.44(4) .
C12 C10 1.46(3) .
C13 C14 1.17(4) .
C14 C15 1.41(5) .
C15 C16 1.29(5) .
C6 C7 1.39(4) .
C6 C11 1.39(4) .
C7 C8 1.46(4) .
C8 C9 1.388(18) .
C9 C10 1.38(3) .
C10 C11 1.34(4) .
N3 C17 1.19(3) .
N3 C18 1.36(4) .
C18 C23 1.41(4) .
C18 C19 1.46(4) .
C19 C20 1.39(5) .
C19 C24 1.57(5) .
C20 C21 1.43(5) .
C21 C22 1.21(5) .
C22 C23 1.32(5) .
C23 C25 1.52(4) .
