#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:59:52 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/84/4348480.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_4348480
loop_
_publ_author_name
'Charette, Bronte J.'
'Ritch, Jamie S.'
_publ_section_title
;
 A Selenium-Containing Diarylamido Pincer Ligand: Synthesis and
 Coordination Chemistry with Group 10 Metals.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6344
_journal_page_last               6350
_journal_paper_doi               10.1021/acs.inorgchem.6b01203
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C16 H18 Cl N Pt Se2'
_chemical_formula_sum            'C16 H18 Cl N Pt Se2'
_chemical_formula_weight         612.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.272(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9179(6)
_cell_length_b                   9.5125(4)
_cell_length_c                   12.6401(5)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.84
_cell_measurement_theta_min      2.59
_cell_volume                     1682.61(12)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31503
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.815
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.817
_exptl_absorpt_correction_T_max  0.5229
_exptl_absorpt_correction_T_min  0.1574
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0799 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.3010.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.419
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.748
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0256
_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)+(0.0117P)²+2.5768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0348
_refine_ls_wR_factor_ref         0.0372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2173
_reflns_number_total             2580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01203_si_002.cif
_cod_data_source_block           Compound3-Pt
_cod_database_code               4348480
_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.
;
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.5000 0.84518(2) 0.7500 0.01706(5) Uani 1 2 d S T P
Se1 Se 0.46817(2) 0.82781(3) 0.55266(2) 0.01942(7) Uani 1 1 d . . .
Cl1 Cl 0.5000 1.08848(11) 0.7500 0.0340(3) Uani 1 2 d S T P
N1 N 0.5000 0.6342(3) 0.7500 0.0172(7) Uani 1 2 d S T P
C1 C 0.44919(19) 0.5650(3) 0.6500(2) 0.0149(6) Uani 1 1 d . . .
C2 C 0.41331(19) 0.4269(3) 0.6434(2) 0.0162(6) Uani 1 1 d . . .
H2 H 0.4241 0.3744 0.7106 0.019 Uiso 1 1 calc R . .
C3 C 0.36264(19) 0.3670(3) 0.5404(2) 0.0190(6) Uani 1 1 d . . .
H3 H 0.3400 0.2735 0.5394 0.023 Uiso 1 1 calc R . .
C4 C 0.34317(19) 0.4366(3) 0.4384(2) 0.0202(6) Uani 1 1 d . . .
C5 C 0.37626(19) 0.5744(3) 0.4440(2) 0.0192(6) Uani 1 1 d . . .
H5 H 0.3644 0.6266 0.3765 0.023 Uiso 1 1 calc R . .
C6 C 0.42615(18) 0.6361(3) 0.5468(2) 0.0165(6) Uani 1 1 d . . .
C7 C 0.2869(2) 0.3688(4) 0.3276(2) 0.0298(7) Uani 1 1 d . . .
H7A H 0.2953 0.2666 0.3341 0.045 Uiso 1 1 calc GR . .
H7B H 0.3098 0.4039 0.2686 0.045 Uiso 1 1 calc GR . .
H7C H 0.2191 0.3918 0.3080 0.045 Uiso 1 1 calc GR . .
C8 C 0.3446(2) 0.9209(3) 0.4875(3) 0.0299(7) Uani 1 1 d . . .
H8A H 0.2975 0.8739 0.5134 0.045 Uiso 1 1 calc GR . .
H8B H 0.3237 0.9161 0.4050 0.045 Uiso 1 1 calc GR . .
H8C H 0.3505 1.0196 0.5114 0.045 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'
N N 0.0061 0.0033 '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'
Se Se -0.0929 2.2259 '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
Se1 Pt1 Se1 172.029(14) . 2_656
Cl1 Pt1 Se1 93.985(7) . 2_656
Cl1 Pt1 Se1 93.986(7) . .
N1 Pt1 Se1 86.014(7) . .
N1 Pt1 Se1 86.015(7) . 2_656
N1 Pt1 Cl1 180.0 . .
C6 Se1 Pt1 92.88(8) . .
C6 Se1 C8 99.59(13) . .
C8 Se1 Pt1 103.13(10) . .
C1 N1 Pt1 118.18(16) . .
C1 N1 Pt1 118.18(16) 2_656 .
C1 N1 C1 123.6(3) . 2_656
N1 C1 C2 124.8(2) . .
N1 C1 C6 119.8(2) . .
C6 C1 C2 115.3(2) . .
C1 C2 H2 119.6 . .
C3 C2 C1 120.9(3) . .
C3 C2 H2 119.6 . .
C2 C3 H3 118.4 . .
C2 C3 C4 123.3(3) . .
C4 C3 H3 118.4 . .
C3 C4 C5 116.4(3) . .
C3 C4 C7 122.0(3) . .
C5 C4 C7 121.6(3) . .
C4 C5 H5 119.6 . .
C6 C5 C4 120.8(3) . .
C6 C5 H5 119.6 . .
C1 C6 Se1 116.8(2) . .
C5 C6 Se1 120.0(2) . .
C5 C6 C1 123.2(3) . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Se1 C8 H8A 109.5 . .
Se1 C8 H8B 109.5 . .
Se1 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Se1 2.3779(3) 2_656
Pt1 Se1 2.3778(3) .
Pt1 Cl1 2.3144(10) .
Pt1 N1 2.007(3) .
Se1 C6 1.921(3) .
Se1 C8 1.952(3) .
N1 C1 1.393(3) .
N1 C1 1.393(3) 2_656
C1 C2 1.410(4) .
C1 C6 1.402(4) .
C2 H2 0.9500 .
C2 C3 1.381(4) .
C3 H3 0.9500 .
C3 C4 1.388(4) .
C4 C5 1.394(4) .
C4 C7 1.506(4) .
C5 H5 0.9500 .
C5 C6 1.385(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
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
_geom_torsion_site_symmetry_1
Pt1 N1 C1 C2 -156.2(2) .
Pt1 N1 C1 C6 20.4(3) .
N1 C1 C2 C3 179.3(2) .
N1 C1 C6 Se1 0.1(3) .
N1 C1 C6 C5 179.7(2) .
C1 N1 C1 C2 23.8(2) 2_656
C1 N1 C1 C6 -159.6(3) 2_656
C1 C2 C3 C4 -0.4(4) .
C2 C1 C6 Se1 177.02(18) .
C2 C1 C6 C5 -3.4(4) .
C2 C3 C4 C5 -1.1(4) .
C2 C3 C4 C7 -179.4(3) .
C3 C4 C5 C6 0.3(4) .
C4 C5 C6 Se1 -178.4(2) .
C4 C5 C6 C1 2.1(4) .
C6 C1 C2 C3 2.6(4) .
C7 C4 C5 C6 178.6(3) .
