#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:59:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180487 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/56/7215658.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_7215658
loop_
_publ_author_name
'Zhang, Rui'
'Liang, Zhenning'
'Han, Ali'
'Wu, Haotian'
'Du, Pingwu'
'Lai, Wenzhen'
'Cao, Rui'
_publ_section_title
;
 Structural, spectroscopic and theoretical studies of a vapochromic
 platinum(ii) terpyridyl complex
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5531
_journal_paper_doi               10.1039/c4ce00514g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C17 H14 Cl F6 N4 P Pt'
_chemical_formula_weight         649.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   27.144(5)
_cell_length_b                   6.5905(13)
_cell_length_c                   10.766(2)
_cell_measurement_reflns_used    7068
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      2.9408
_cell_volume                     1926.0(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18608
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    7.576
_exptl_absorpt_correction_T_max  0.6191
_exptl_absorpt_correction_T_min  0.1283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.715
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0434
_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/[σ²(Fo²)+(0.0528P)²+3.3588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                3099
_reflns_number_total             3432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00514g2.cif
_cod_data_source_block           zrpttpy_mecns
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215658.cif.
;
_cod_original_cell_volume        1926.0(7)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7215658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
C1 C 1.0987(3) 0.2500 0.5599(7) 0.0248(13) Uani 1 2 d S
H1 H 1.0865 0.2500 0.6426 0.030 Uiso 1 2 calc SR
C2 C 1.1495(3) 0.2500 0.5406(8) 0.0322(17) Uani 1 2 d S
H2 H 1.1718 0.2500 0.6087 0.039 Uiso 1 2 calc SR
C3 C 1.1668(3) 0.2500 0.4200(8) 0.0329(16) Uani 1 2 d S
H3 H 1.2012 0.2500 0.4045 0.040 Uiso 1 2 calc SR
C4 C 1.1342(3) 0.2500 0.3221(7) 0.0297(15) Uani 1 2 d S
H4 H 1.1459 0.2500 0.2390 0.036 Uiso 1 2 calc SR
C5 C 1.0843(3) 0.2500 0.3457(6) 0.0242(13) Uani 1 2 d S
C6 C 1.0455(3) 0.2500 0.2487(6) 0.0228(13) Uani 1 2 d S
C7 C 1.0524(3) 0.2500 0.1210(6) 0.0278(14) Uani 1 2 d S
H7 H 1.0846 0.2500 0.0864 0.033 Uiso 1 2 calc SR
C8 C 1.0111(3) 0.2500 0.0453(7) 0.0310(16) Uani 1 2 d S
H8 H 1.0150 0.2500 -0.0424 0.037 Uiso 1 2 calc SR
C9 C 0.9639(3) 0.2500 0.0964(7) 0.0295(15) Uani 1 2 d S
H9 H 0.9357 0.2500 0.0443 0.035 Uiso 1 2 calc SR
C10 C 0.9589(3) 0.2500 0.2261(6) 0.0233(13) Uani 1 2 d S
C11 C 0.9135(2) 0.2500 0.2991(6) 0.0214(12) Uani 1 2 d S
C12 C 0.8670(3) 0.2500 0.2493(7) 0.0283(14) Uani 1 2 d S
H12 H 0.8628 0.2500 0.1617 0.034 Uiso 1 2 calc SR
C13 C 0.8264(3) 0.2500 0.3264(8) 0.0332(16) Uani 1 2 d S
H13 H 0.7940 0.2500 0.2929 0.040 Uiso 1 2 calc SR
C14 C 0.8338(3) 0.2500 0.4548(7) 0.0303(16) Uani 1 2 d S
H14 H 0.8064 0.2500 0.5096 0.036 Uiso 1 2 calc SR
C15 C 0.8811(3) 0.2500 0.5016(7) 0.0251(14) Uani 1 2 d S
H15 H 0.8858 0.2500 0.5891 0.030 Uiso 1 2 calc SR
C1S C 0.7931(3) 0.7500 0.0964(9) 0.042(2) Uani 1 2 d S
H1S1 H 0.7875 0.7025 0.0112 0.063 Uiso 0.50 1 calc PR
H1S2 H 0.7801 0.8880 0.1054 0.063 Uiso 0.50 1 calc PR
H1S3 H 0.7762 0.6595 0.1547 0.063 Uiso 0.50 1 calc PR
C2S C 0.8458(3) 0.7500 0.1229(7) 0.0370(18) Uani 1 2 d S
Cl1 Cl 0.98250(9) 0.2500 0.6901(3) 0.0475(5) Uani 1 2 d S
F1 F 0.84558(13) 0.0793(6) 0.9160(4) 0.0482(9) Uani 1 1 d .
F2 F 0.8217(2) 0.2500 0.7431(5) 0.0514(14) Uani 1 2 d S
F3 F 0.76573(14) 0.0791(6) 0.8567(3) 0.0501(10) Uani 1 1 d .
F4 F 0.78940(19) 0.2500 1.0283(4) 0.0436(13) Uani 1 2 d S
N1 N 1.0667(2) 0.2500 0.4655(5) 0.0202(11) Uani 1 2 d S
N2 N 0.99908(19) 0.2500 0.2960(5) 0.0171(10) Uani 1 2 d S
N3 N 0.9208(2) 0.2500 0.4262(6) 0.0218(11) Uani 1 2 d S
N1S N 0.8865(3) 0.7500 0.1436(7) 0.049(2) Uani 1 2 d S
P1 P 0.80580(7) 0.2500 0.88532(18) 0.0286(4) Uani 1 2 d S
Pt1 Pt 0.992400(9) 0.2500 0.47578(2) 0.01811(9) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
N1 C1 C2 122.0(7) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 118.4(7) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C4 C3 C2 120.2(7) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 119.4(7) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 121.0(7) . .
N1 C5 C6 114.4(6) . .
C4 C5 C6 124.6(6) . .
N2 C6 C7 119.7(7) . .
N2 C6 C5 113.3(6) . .
C7 C6 C5 127.0(6) . .
C8 C7 C6 118.3(7) . .
C8 C7 H7 120.9 . .
C6 C7 H7 120.9 . .
C7 C8 C9 120.7(7) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C8 C9 C10 118.8(7) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N2 C10 C9 119.1(7) . .
N2 C10 C11 112.9(6) . .
C9 C10 C11 128.0(7) . .
C12 C11 N3 121.3(6) . .
C12 C11 C10 124.4(6) . .
N3 C11 C10 114.3(6) . .
C11 C12 C13 120.0(7) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 118.6(7) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C15 C14 C13 119.8(7) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
N3 C15 C14 121.6(7) . .
N3 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
N1S C2S C1S 179.9(9) . .
C1 N1 C5 119.1(6) . .
C1 N1 Pt1 127.4(5) . .
C5 N1 Pt1 113.5(4) . .
C10 N2 C6 123.4(6) . .
C10 N2 Pt1 119.3(4) . .
C6 N2 Pt1 117.3(5) . .
C15 N3 C11 118.7(6) . .
C15 N3 Pt1 127.7(5) . .
C11 N3 Pt1 113.6(4) . .
F2 P1 F1 90.9(2) . 7_565
F2 P1 F1 90.9(2) . .
F1 P1 F1 89.8(3) 7_565 .
F2 P1 F3 90.0(2) . 7_565
F1 P1 F3 90.2(2) 7_565 7_565
F1 P1 F3 179.2(2) . 7_565
F2 P1 F3 90.0(2) . .
F1 P1 F3 179.2(2) 7_565 .
F1 P1 F3 90.2(2) . .
F3 P1 F3 89.8(3) 7_565 .
F2 P1 F4 179.6(3) . .
F1 P1 F4 89.4(2) 7_565 .
F1 P1 F4 89.4(2) . .
F3 P1 F4 89.8(2) 7_565 .
F3 P1 F4 89.8(2) . .
N2 Pt1 N3 80.0(2) . .
N2 Pt1 N1 81.5(2) . .
N3 Pt1 N1 161.5(2) . .
N2 Pt1 Cl1 178.70(17) . .
N3 Pt1 Cl1 98.70(18) . .
N1 Pt1 Cl1 99.79(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.338(9) .
C1 C2 1.395(11) .
C1 H1 0.9500 .
C2 C3 1.380(11) .
C2 H2 0.9500 .
C3 C4 1.376(11) .
C3 H3 0.9500 .
C4 C5 1.377(10) .
C4 H4 0.9500 .
C5 N1 1.375(9) .
C5 C6 1.483(9) .
C6 N2 1.359(8) .
C6 C7 1.388(9) .
C7 C8 1.386(11) .
C7 H7 0.9500 .
C8 C9 1.394(11) .
C8 H8 0.9500 .
C9 C10 1.403(9) .
C9 H9 0.9500 .
C10 N2 1.324(8) .
C10 C11 1.463(9) .
C11 C12 1.370(9) .
C11 N3 1.383(9) .
C12 C13 1.381(11) .
C12 H12 0.9500 .
C13 C14 1.397(11) .
C13 H13 0.9500 .
C14 C15 1.378(11) .
C14 H14 0.9500 .
C15 N3 1.350(9) .
C15 H15 0.9500 .
C1S C2S 1.459(12) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S N1S 1.128(11) .
Cl1 Pt1 2.323(3) .
F1 P1 1.594(4) .
F2 P1 1.591(5) .
F3 P1 1.596(4) .
F4 P1 1.602(5) .
N1 Pt1 2.019(5) .
N2 Pt1 1.944(5) .
N3 Pt1 2.015(5) .
P1 F1 1.594(4) 7_565
P1 F3 1.596(4) 7_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N1 C1 C2 C3 0.000(1)
C1 C2 C3 C4 0.000(1)
C2 C3 C4 C5 0.0
C3 C4 C5 N1 0.0
C3 C4 C5 C6 180.0
N1 C5 C6 N2 0.0
C4 C5 C6 N2 180.0
N1 C5 C6 C7 180.0
C4 C5 C6 C7 0.0
N2 C6 C7 C8 0.0
C5 C6 C7 C8 180.0
C6 C7 C8 C9 0.0
C7 C8 C9 C10 0.0
C8 C9 C10 N2 0.0
C8 C9 C10 C11 180.0
N2 C10 C11 C12 180.0
C9 C10 C11 C12 0.0
N2 C10 C11 N3 0.0
C9 C10 C11 N3 180.0
N3 C11 C12 C13 0.0
C10 C11 C12 C13 180.0
C11 C12 C13 C14 0.0
C12 C13 C14 C15 0.0
C13 C14 C15 N3 0.000(1)
C2 C1 N1 C5 0.000(1)
C2 C1 N1 Pt1 180.0
C4 C5 N1 C1 0.0
C6 C5 N1 C1 180.0
C4 C5 N1 Pt1 180.0
C6 C5 N1 Pt1 0.0
C9 C10 N2 C6 0.0
C11 C10 N2 C6 180.0
C9 C10 N2 Pt1 180.0
C11 C10 N2 Pt1 0.0
C7 C6 N2 C10 0.0
C5 C6 N2 C10 180.0
C7 C6 N2 Pt1 180.0
C5 C6 N2 Pt1 0.0
C14 C15 N3 C11 0.0
C14 C15 N3 Pt1 180.0
C12 C11 N3 C15 0.0
C10 C11 N3 C15 180.0
C12 C11 N3 Pt1 180.0
C10 C11 N3 Pt1 0.0
C10 N2 Pt1 N3 0.0
C6 N2 Pt1 N3 180.0
C10 N2 Pt1 N1 180.0
C6 N2 Pt1 N1 0.0
C10 N2 Pt1 Cl1 0.000(7)
C6 N2 Pt1 Cl1 180.000(7)
C15 N3 Pt1 N2 180.0
C11 N3 Pt1 N2 0.0
C15 N3 Pt1 N1 180.0
C11 N3 Pt1 N1 0.0
C15 N3 Pt1 Cl1 0.0
C11 N3 Pt1 Cl1 180.0
C1 N1 Pt1 N2 180.0
C5 N1 Pt1 N2 0.0
C1 N1 Pt1 N3 180.0
C5 N1 Pt1 N3 0.0
C1 N1 Pt1 Cl1 0.0
C5 N1 Pt1 Cl1 180.0
