#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:24:36 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224250 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/10/7701009.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_7701009
loop_
_publ_author_name
'Puttock, Emma V.'
'Fradgley, Jack D.'
'Yufit, Dmitry S.'
'Williams, J. A. Gareth'
_publ_section_title
;
 A family of readily synthesised phosphorescent platinum(ii) complexes
 based on tridentate NNO-coordinating Schiff-base ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15012
_journal_page_last               15028
_journal_paper_doi               10.1039/c9dt03156a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C14 H11 Cl F3 N3 O Pt, C2 H6 O S'
_chemical_formula_sum            'C16 H17 Cl F3 N3 O2 Pt S'
_chemical_formula_weight         602.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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
_audit_creation_date             2016-07-29
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5206)
;
_audit_update_record
;
2019-07-25 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5812(5)
_cell_length_b                   6.8946(3)
_cell_length_c                   23.2291(9)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      3.16
_cell_volume                     1854.79(13)
_computing_cell_refinement       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39498
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.484
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.868
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0355 after correction.
The Ratio of minimum to maximum transmission is 0.6658.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.854
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00126(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0212
_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/[σ²(Fo²)+5.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2608
_reflns_number_total             2910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03156a2.cif
_cod_data_source_block           PtL20Cl_16srv282
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7701001--7701009.cif.
;
_cod_database_code               7701009
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.744
_shelx_estimated_absorpt_t_min   0.316
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1B-C6 \\sim F1A-C6 \\sim F2B-C6 \\sim F2A-C6
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uiso(F1B) = Uiso(F1A) = Uiso(F2B) = Uiso(F2A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F1A(0.25) F1B(0.25) F2A(0.5) F2B(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13)
6.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_shelx_shelxl_version_number     2014/7
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.13536(2) 0.7500 0.49849(2) 0.00995(5) Uani 1 2 d S TU P . .
CL1 Cl 0.32939(7) 0.7500 0.52102(4) 0.01728(17) Uani 1 2 d S TU P . .
F1A F 0.1110(5) 0.737(2) 0.78180(19) 0.0247(5) Uiso 0.25 1 d D U . A -1
F1B F 0.1212(6) 0.8270(10) 0.7793(2) 0.0247(5) Uiso 0.25 1 d D U . A -2
F2A F 0.2550(3) 0.6110(5) 0.72678(15) 0.0247(5) Uiso 0.5 1 d D U . A -1
F2B F 0.2264(3) 0.5844(4) 0.74125(15) 0.0247(5) Uiso 0.5 1 d D U . A -2
O1 O 0.1845(2) 0.7500 0.41683(10) 0.0151(5) Uani 1 2 d S TU P . .
N1 N 0.0777(2) 0.7500 0.57867(12) 0.0103(5) Uani 1 2 d S TU P . .
N2 N -0.0986(2) 0.7500 0.53233(12) 0.0120(5) Uani 1 2 d S TU P . .
N3 N -0.0307(2) 0.7500 0.48247(12) 0.0094(5) Uani 1 2 d S TU P . .
C1 C -0.0394(3) 0.7500 0.58315(15) 0.0117(6) Uani 1 2 d S TU P . .
C2 C -0.0926(3) 0.7500 0.63743(15) 0.0168(7) Uani 1 2 d S TU P . .
H2 H -0.1744 0.7500 0.6405 0.020 Uiso 1 2 calc RS T P . .
C3 C -0.0255(3) 0.7500 0.68603(15) 0.0183(7) Uani 1 2 d S TU P . .
H3 H -0.0604 0.7500 0.7230 0.022 Uiso 1 2 calc RS T P . .
C4 C 0.0939(3) 0.7500 0.68070(15) 0.0159(7) Uani 1 2 d S TU P A .
C5 C 0.1431(3) 0.7500 0.62676(15) 0.0140(6) Uani 1 2 d S TU P . .
H5 H 0.2248 0.7500 0.6233 0.017 Uiso 1 2 calc RS T P . .
C6 C 0.1720(3) 0.7500 0.73227(15) 0.0217(8) Uani 1 2 d DS TU P . .
C7 C -0.0771(3) 0.7500 0.43173(14) 0.0106(6) Uani 1 2 d S TU P . .
H7 H -0.1590 0.7500 0.4293 0.013 Uiso 1 2 calc RS T P . .
C8 C -0.0124(3) 0.7500 0.37892(14) 0.0111(6) Uani 1 2 d S TU P . .
C9 C 0.1098(3) 0.7500 0.37384(15) 0.0133(6) Uani 1 2 d S TU P . .
C10 C 0.1580(3) 0.7500 0.31797(15) 0.0158(7) Uani 1 2 d S TU P . .
H10 H 0.2396 0.7500 0.3139 0.019 Uiso 1 2 calc RS T P . .
C11 C 0.0904(3) 0.7500 0.26911(15) 0.0178(7) Uani 1 2 d S TU P . .
H11 H 0.1254 0.7500 0.2321 0.021 Uiso 1 2 calc RS T P . .
C12 C -0.0302(3) 0.7500 0.27425(16) 0.0178(7) Uani 1 2 d S TU P . .
H12 H -0.0773 0.7500 0.2408 0.021 Uiso 1 2 calc RS T P . .
C13 C -0.0801(3) 0.7500 0.32811(15) 0.0152(7) Uani 1 2 d S TU P . .
H13 H -0.1619 0.7500 0.3313 0.018 Uiso 1 2 calc RS T P . .
C14 C -0.2241(3) 0.7500 0.52693(16) 0.0152(7) Uani 1 2 d S TU P . .
H14A H -0.2589 0.7227 0.5645 0.023 Uiso 0.5 1 calc GR . . B -1
H14B H -0.2476 0.6501 0.4993 0.023 Uiso 0.5 1 calc GR . . B -1
H14C H -0.2500 0.8773 0.5133 0.023 Uiso 0.5 1 calc GR . . B -1
S1 S 0.55515(8) 0.7500 0.42075(4) 0.0245(2) Uani 1 2 d S TU P . .
O2 O 0.6658(3) 0.7500 0.38688(14) 0.0400(9) Uani 1 2 d S TU P . .
C15 C 0.4702(3) 0.5564(5) 0.39221(13) 0.0283(6) Uani 1 1 d . U . . .
H15A H 0.4706 0.5630 0.3501 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.3907 0.5679 0.4063 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.5026 0.4320 0.4046 0.042 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
O1 Pt1 CL1 86.42(7) . .
N1 Pt1 CL1 96.62(8) . .
N1 Pt1 O1 176.96(11) . .
N3 Pt1 CL1 177.84(8) . .
N3 Pt1 O1 95.74(11) . .
N3 Pt1 N1 81.22(11) . .
C9 O1 Pt1 122.4(2) . .
C1 N1 Pt1 114.1(2) . .
C5 N1 Pt1 126.1(2) . .
C5 N1 C1 119.7(3) . .
N3 N2 C14 119.3(3) . .
C1 N2 N3 115.7(3) . .
C1 N2 C14 125.1(3) . .
N2 N3 Pt1 113.2(2) . .
C7 N3 Pt1 125.5(2) . .
C7 N3 N2 121.3(3) . .
N1 C1 N2 115.7(3) . .
N1 C1 C2 120.4(3) . .
N2 C1 C2 123.8(3) . .
C1 C2 H2 120.3 . .
C3 C2 C1 119.4(3) . .
C3 C2 H2 120.3 . .
C2 C3 H3 120.3 . .
C2 C3 C4 119.4(3) . .
C4 C3 H3 120.3 . .
C3 C4 C6 121.9(3) . .
C5 C4 C3 119.6(3) . .
C5 C4 C6 118.5(3) . .
N1 C5 C4 121.4(3) . .
N1 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
F1A C6 F2A 113.7(6) . .
F1A C6 C4 111.4(4) . .
F1B C6 C4 112.6(4) . .
F2A C6 C4 110.5(3) . .
F2B C6 F1B 114.8(4) . .
F2B C6 C4 114.4(2) . .
N3 C7 H7 118.0 . .
N3 C7 C8 124.1(3) . .
C8 C7 H7 118.0 . .
C9 C8 C7 126.2(3) . .
C13 C8 C7 115.0(3) . .
C13 C8 C9 118.8(3) . .
O1 C9 C8 126.1(3) . .
O1 C9 C10 115.9(3) . .
C10 C9 C8 118.0(3) . .
C9 C10 H10 118.9 . .
C11 C10 C9 122.1(3) . .
C11 C10 H10 118.9 . .
C10 C11 H11 120.1 . .
C10 C11 C12 119.7(3) . .
C12 C11 H11 120.1 . .
C11 C12 H12 120.2 . .
C13 C12 C11 119.7(3) . .
C13 C12 H12 120.2 . .
C8 C13 H13 119.2 . .
C12 C13 C8 121.6(3) . .
C12 C13 H13 119.2 . .
N2 C14 H14A 109.5 . .
N2 C14 H14B 109.5 . .
N2 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O2 S1 C15 105.99(13) . 8_575
O2 S1 C15 105.99(13) . .
C15 S1 C15 96.7(2) 8_575 .
S1 C15 H15A 109.5 . .
S1 C15 H15B 109.5 . .
S1 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 CL1 2.3072(9) .
Pt1 O1 1.980(2) .
Pt1 N1 1.979(3) .
Pt1 N3 1.959(3) .
F1A C6 1.353(4) .
F1B C6 1.349(4) .
F2A C6 1.363(3) .
F2B C6 1.321(3) .
O1 C9 1.321(4) .
N1 C1 1.360(4) .
N1 C5 1.350(4) .
N2 N3 1.400(4) .
N2 C1 1.365(4) .
N2 C14 1.458(4) .
N3 C7 1.295(4) .
C1 C2 1.403(5) .
C2 H2 0.9500 .
C2 C3 1.371(5) .
C3 H3 0.9500 .
C3 C4 1.389(5) .
C4 C5 1.376(5) .
C4 C6 1.501(5) .
C5 H5 0.9500 .
C7 H7 0.9500 .
C7 C8 1.437(5) .
C8 C9 1.421(5) .
C8 C13 1.417(5) .
C9 C10 1.413(5) .
C10 H10 0.9500 .
C10 C11 1.379(5) .
C11 H11 0.9500 .
C11 C12 1.402(5) .
C12 H12 0.9500 .
C12 C13 1.378(5) .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
S1 O2 1.504(3) .
S1 C15 1.786(3) 8_575
S1 C15 1.786(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
