#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:58:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178732 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/43/4084303.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_4084303
loop_
_publ_author_name
'Blase, Verena'
'Flores-Figueroa, Aarón'
'Schulte to Brinke, Christian'
'Hahn, F. Ekkehardt'
_publ_section_title
;
 Template Synthesis of Tetracarbene Platinum(II) Complexes with Five-
 and Six-Membered-Ring N-Heterocyclic Carbenes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4471
_journal_paper_doi               10.1021/om5006947
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C16 H32 F6 N8 P Pt, Cl, 4(O H2)'
_chemical_formula_sum            'C16 H40 Cl F6 N8 O4 P Pt'
_chemical_formula_weight         784.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 110.5530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0778(13)
_cell_length_b                   7.7890(6)
_cell_length_c                   11.7322(9)
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.0515
_cell_measurement_theta_min      2.689
_cell_volume                     1375.70(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 80
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8736
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.27
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.334
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_correction_T_min  0.6068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.097
_refine_diff_density_min         -1.953
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+2.7581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                2269
_reflns_number_total             2361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5006947_si_002.cif
_cod_data_source_block           '[6]Cl(PF6)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4084303
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.0000 0.0000 0.0000 0.02501(12) Uani 1 4 d S . .
Cl Cl 0.0923(2) 0.5000 0.0542(3) 0.0314(6) Uani 0.50 2 d SP . .
N1 N 0.1210(3) 0.1454(6) 0.2313(4) 0.0378(10) Uani 1 1 d . . .
H1 H 0.1053 0.2418 0.1903 0.045 Uiso 1 1 calc R . .
N2 N 0.1258(5) 0.1461(8) -0.1052(6) 0.0586(16) Uani 1 1 d . . .
H2 H 0.1065 0.2423 -0.0837 0.070 Uiso 1 1 calc R . .
C1 C 0.0914(4) 0.0000 0.1726(5) 0.0256(11) Uani 1 2 d S . .
C2 C 0.1781(4) 0.1575(8) 0.3599(5) 0.0445(13) Uani 1 1 d . . .
H2A H 0.1628 0.2615 0.3969 0.053 Uiso 1 1 calc R . .
H2B H 0.2411 0.1661 0.3667 0.053 Uiso 1 1 calc R . .
C3 C 0.1646(6) 0.0000 0.4253(7) 0.051(2) Uani 1 2 d S . .
H3A H 0.2074 0.0000 0.5100 0.062 Uiso 1 2 calc SR . .
H3B H 0.1038 0.0000 0.4282 0.062 Uiso 1 2 calc SR . .
C4 C 0.0950(5) 0.0000 -0.0780(6) 0.0315(13) Uani 1 2 d S . .
C5 C 0.1904(8) 0.1594(16) -0.1691(10) 0.094(3) Uani 1 1 d DU . .
C6A C 0.1766(18) 0.0000 -0.2477(17) 0.112(6) Uani 0.80 2 d SPDU . 1
C6B C 0.248(3) 0.0000 -0.151(9) 0.096(14) Uiso 0.20 2 d SPDU . 2
P1 P 0.0000 0.5000 0.5000 0.0426(6) Uani 1 4 d S . .
F7A F 0.0479(18) 0.5000 0.400(3) 0.120(7) Uiso 0.50 2 d SP A 1
F8A F 0.0000 0.703(3) 0.5000 0.085(4) Uiso 0.50 2 d SP A 1
F9A F 0.097(2) 0.5000 0.594(3) 0.141(9) Uiso 0.50 2 d SP A 1
F7B F 0.1001(10) 0.5000 0.5040(15) 0.070(3) Uiso 0.50 2 d SP A 2
F8B F -0.0095(14) 0.649(3) 0.403(2) 0.072(5) Uiso 0.25 1 d P . 2
F9B F 0.042(2) 0.5000 0.647(3) 0.145(10) Uiso 0.50 2 d SP . 2
O1 O 0.0677(11) 0.5000 -0.1440(17) 0.124(5) Uani 1 2 d S . .
O2 O 0.0557(10) 0.5000 0.2011(13) 0.103(4) 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'
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'
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
C4 Pt C4 180.0(3) 5 .
C4 Pt C1 87.0(3) 5 .
C4 Pt C1 93.0(3) . .
C4 Pt C1 93.0(3) 5 5
C4 Pt C1 87.0(3) . 5
C1 Pt C1 180.0(5) . 5
C1 N1 C2 124.8(5) . .
C4 N2 C5 124.7(7) . .
N1 C1 N1 117.6(6) . 6
N1 C1 Pt 121.2(3) . .
N1 C1 Pt 121.2(3) 6 .
N1 C2 C3 108.8(5) . .
C2 C3 C2 109.4(6) 6 .
N2 C4 N2 118.6(8) 6 .
N2 C4 Pt 120.7(4) 6 .
N2 C4 Pt 120.7(4) . .
N2 C5 C6A 105.7(11) . .
N2 C5 C6B 112(3) . .
C6A C5 C6B 51(3) . .
C5 C6A C5 110.0(12) . 6
C5 C6B C5 110(2) 6 .
F9A P1 F9A 180.000(4) 5_566 .
F9A P1 F8A 90.000(7) 5_566 5_566
F9A P1 F8A 90.000(3) . 5_566
F9A P1 F8A 90.000(5) 5_566 .
F9A P1 F8A 90.000(6) . .
F8A P1 F8A 180.000(9) 5_566 .
F9A P1 F8B 71.0(11) 5_566 6_565
F9A P1 F8B 109.0(11) . 6_565
F8A P1 F8B 43.2(8) 5_566 6_565
F8A P1 F8B 136.8(8) . 6_565
F9A P1 F8B 109.0(11) 5_566 2_556
F9A P1 F8B 71.0(11) . 2_556
F8A P1 F8B 136.8(8) 5_566 2_556
F8A P1 F8B 43.2(8) . 2_556
F8B P1 F8B 180.000(4) 6_565 2_556
F9A P1 F8B 109.0(11) 5_566 5_566
F9A P1 F8B 71.0(11) . 5_566
F8A P1 F8B 43.2(8) 5_566 5_566
F8A P1 F8B 136.8(8) . 5_566
F8B P1 F8B 86.3(16) 6_565 5_566
F8B P1 F8B 93.7(16) 2_556 5_566
F9A P1 F8B 71.0(11) 5_566 .
F9A P1 F8B 109.0(11) . .
F8A P1 F8B 136.8(8) 5_566 .
F8A P1 F8B 43.2(8) . .
F8B P1 F8B 93.7(16) 6_565 .
F8B P1 F8B 86.3(16) 2_556 .
F8B P1 F8B 180.000(3) 5_566 .
F9A P1 F7B 140.1(11) 5_566 .
F9A P1 F7B 39.9(11) . .
F8A P1 F7B 90.000(3) 5_566 .
F8A P1 F7B 90.000(6) . .
F8B P1 F7B 82.2(9) 6_565 .
F8B P1 F7B 97.8(9) 2_556 .
F8B P1 F7B 97.8(9) 5_566 .
F8B P1 F7B 82.2(9) . .
F9A P1 F7B 39.9(11) 5_566 5_566
F9A P1 F7B 140.1(11) . 5_566
F8A P1 F7B 90.000(6) 5_566 5_566
F8A P1 F7B 90.000(3) . 5_566
F8B P1 F7B 97.8(9) 6_565 5_566
F8B P1 F7B 82.2(9) 2_556 5_566
F8B P1 F7B 82.2(9) 5_566 5_566
F8B P1 F7B 97.8(9) . 5_566
F7B P1 F7B 180.0 . 5_566
F9A P1 F7A 84.3(14) 5_566 5_566
F9A P1 F7A 95.7(14) . 5_566
F8A P1 F7A 90.000(4) 5_566 5_566
F8A P1 F7A 90.000(2) . 5_566
F8B P1 F7A 124.5(9) 6_565 5_566
F8B P1 F7A 55.5(9) 2_556 5_566
F8B P1 F7A 55.5(9) 5_566 5_566
F8B P1 F7A 124.5(9) . 5_566
F7B P1 F7A 135.6(10) . 5_566
F7B P1 F7A 44.4(10) 5_566 5_566
F9A P1 F7A 95.7(14) 5_566 .
F9A P1 F7A 84.3(14) . .
F8A P1 F7A 90.000(2) 5_566 .
F8A P1 F7A 90.000(6) . .
F8B P1 F7A 55.5(9) 6_565 .
F8B P1 F7A 124.5(9) 2_556 .
F8B P1 F7A 124.5(9) 5_566 .
F8B P1 F7A 55.5(9) . .
F7B P1 F7A 44.4(10) . .
F7B P1 F7A 135.6(10) 5_566 .
F7A P1 F7A 180.000(3) 5_566 .
F9B F8B P1 66.6(17) 5_566 .
F8B F9B F8B 122(3) 5_566 2_556
F8B F9B P1 64.6(17) 5_566 .
F8B F9B P1 64.6(17) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt C4 2.038(7) 5
Pt C4 2.038(7) .
Pt C1 2.042(6) .
Pt C1 2.042(6) 5
N1 C1 1.324(5) .
N1 C2 1.468(6) .
N2 C4 1.324(7) .
N2 C5 1.483(10) .
C1 N1 1.324(5) 6
C2 C3 1.503(8) .
C3 C2 1.503(8) 6
C4 N2 1.324(7) 6
C5 C6A 1.516(16) .
C5 C6B 1.52(2) .
C6A C5 1.516(16) 6
C6B C5 1.52(2) 6
P1 F9A 1.56(3) 5_566
P1 F9A 1.56(3) .
P1 F8A 1.58(2) 5_566
P1 F8A 1.58(2) .
P1 F8B 1.59(2) 6_565
P1 F8B 1.59(2) 2_556
P1 F8B 1.59(2) 5_566
P1 F8B 1.59(2) .
P1 F7B 1.594(15) .
P1 F7B 1.594(15) 5_566
P1 F7A 1.61(3) 5_566
P1 F7A 1.61(3) .
F8B F9B 1.33(3) 5_566
F9B F8B 1.33(3) 5_566
F9B F8B 1.33(3) 2_556
