#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:58:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179087 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304985.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_4304985
loop_
_publ_author_name
'Jing-Lin Chen'
'Chen-Huey Lin'
'Jian-Hong Chen'
'Yun Chi'
'Yuan-Chieh Chiu'
'Pi-Tai Chou'
'Cheng-Hsuan Lai'
'Gene-Hsiang Lee'
'Arthur J. Carty'
_publ_section_title
;
Reactions of the (2-Pyridyl) Pyrrolide Platinum(II) Complex Driven by
Sterically Encumbered Chelation: A Model for the Reversible Attack of
Alcohol at the Coordinated Carbon Monoxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5154
_journal_page_last               5161
_journal_paper_doi               10.1021/ic800117v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C22 H10 F12 N4 Pt'
_chemical_formula_weight         753.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 104.503(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5534(5)
_cell_length_b                   4.6447(2)
_cell_length_c                   18.9527(7)
_cell_measurement_reflns_used    7206
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.23
_cell_volume                     1069.86(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega 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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9076
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    6.684
_exptl_absorpt_correction_T_max  0.6169
_exptl_absorpt_correction_T_min  0.1752
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0222
_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)+(0.0308P)²+1.8744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                2200
_reflns_number_total             2453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800117v-file003_1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4304985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 1.0000 0.5000 0.5000 0.01319(7) Uani 1 2 d S . .
N1 N 1.0214(2) 0.7231(6) 0.41352(14) 0.0131(5) Uani 1 1 d . . .
N2 N 1.1632(2) 0.4381(6) 0.50769(16) 0.0133(5) Uani 1 1 d . . .
C1 C 0.9554(3) 0.9354(7) 0.37842(19) 0.0148(6) Uani 1 1 d . . .
H1A H 0.8996 1.0095 0.3992 0.018 Uiso 1 1 calc R . .
C2 C 0.9667(3) 1.0481(7) 0.3131(2) 0.0186(7) Uani 1 1 d . . .
H2A H 0.9205 1.1998 0.2896 0.022 Uiso 1 1 calc R . .
C3 C 1.0473(3) 0.9337(8) 0.2828(2) 0.0187(7) Uani 1 1 d . . .
H3A H 1.0527 0.9956 0.2360 0.022 Uiso 1 1 calc R . .
C4 C 1.1195(3) 0.7302(7) 0.32048(18) 0.0183(7) Uani 1 1 d . . .
H4A H 1.1765 0.6566 0.3007 0.022 Uiso 1 1 calc R . .
C5 C 1.1082(3) 0.6339(7) 0.38755(18) 0.0142(6) Uani 1 1 d . . .
C6 C 1.1869(3) 0.4602(6) 0.44068(19) 0.0146(6) Uani 1 1 d . . .
C7 C 1.2933(3) 0.3638(7) 0.44546(19) 0.0175(7) Uani 1 1 d . . .
C8 C 1.3382(3) 0.2888(8) 0.51827(19) 0.0198(7) Uani 1 1 d . . .
H8A H 1.4102 0.2171 0.5387 0.024 Uiso 1 1 calc R . .
C9 C 1.2576(3) 0.3388(7) 0.55489(18) 0.0167(7) Uani 1 1 d . . .
C10 C 1.3560(3) 0.3614(8) 0.3888(2) 0.0208(7) Uani 1 1 d . . .
C11 C 1.2808(3) 0.3444(8) 0.63585(19) 0.0190(7) Uani 1 1 d . . .
F1 F 1.30146(18) 0.2340(5) 0.32618(12) 0.0296(5) Uani 1 1 d . . .
F2 F 1.38165(19) 0.6277(5) 0.36939(13) 0.0301(5) Uani 1 1 d . . .
F3 F 1.45184(17) 0.2221(5) 0.41146(13) 0.0302(5) Uani 1 1 d . . .
F4 F 1.2057(2) 0.4902(4) 0.66057(13) 0.0240(5) Uani 1 1 d . . .
F5 F 1.28781(19) 0.0788(5) 0.66623(12) 0.0265(5) Uani 1 1 d . . .
F6 F 1.3789(2) 0.4668(5) 0.66483(13) 0.0284(5) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
N1 Pt N1 180.000(1) 3_766 . ?
N1 Pt N2 78.13(11) 3_766 3_766 ?
N1 Pt N2 101.87(11) . 3_766 ?
N1 Pt N2 101.87(11) 3_766 . ?
N1 Pt N2 78.13(11) . . ?
N2 Pt N2 180.00(16) 3_766 . ?
C1 N1 C5 119.3(3) . . ?
C1 N1 Pt 125.9(2) . . ?
C5 N1 Pt 114.7(2) . . ?
C9 N2 C6 106.0(3) . . ?
C9 N2 Pt 141.5(2) . . ?
C6 N2 Pt 111.6(2) . . ?
N1 C1 C2 122.0(3) . . ?
C1 C2 C3 118.3(3) . . ?
C4 C3 C2 120.0(3) . . ?
C3 C4 C5 119.4(3) . . ?
N1 C5 C4 120.4(3) . . ?
N1 C5 C6 112.4(3) . . ?
C4 C5 C6 127.0(3) . . ?
N2 C6 C7 109.9(3) . . ?
N2 C6 C5 114.3(3) . . ?
C7 C6 C5 134.0(3) . . ?
C6 C7 C8 106.7(3) . . ?
C6 C7 C10 129.1(3) . . ?
C8 C7 C10 123.9(3) . . ?
C9 C8 C7 106.8(3) . . ?
N2 C9 C8 110.5(3) . . ?
N2 C9 C11 125.4(3) . . ?
C8 C9 C11 122.8(3) . . ?
F3 C10 F1 106.7(3) . . ?
F3 C10 F2 105.8(3) . . ?
F1 C10 F2 105.3(3) . . ?
F3 C10 C7 111.7(3) . . ?
F1 C10 C7 113.4(3) . . ?
F2 C10 C7 113.4(3) . . ?
F4 C11 F6 107.3(3) . . ?
F4 C11 F5 106.7(3) . . ?
F6 C11 F5 104.9(3) . . ?
F4 C11 C9 113.4(3) . . ?
F6 C11 C9 110.6(3) . . ?
F5 C11 C9 113.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N1 2.013(3) 3_766 ?
Pt N1 2.013(3) . ?
Pt N2 2.038(3) 3_766 ?
Pt N2 2.038(3) . ?
N1 C1 1.350(4) . ?
N1 C5 1.368(4) . ?
N2 C9 1.373(4) . ?
N2 C6 1.379(4) . ?
C1 C2 1.384(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.388(4) . ?
C5 C6 1.464(5) . ?
C6 C7 1.391(5) . ?
C7 C8 1.398(5) . ?
C7 C10 1.481(5) . ?
C8 C9 1.382(5) . ?
C9 C11 1.489(5) . ?
C10 F3 1.339(4) . ?
C10 F1 1.350(4) . ?
C10 F2 1.353(5) . ?
C11 F4 1.337(4) . ?
C11 F6 1.342(4) . ?
C11 F5 1.355(4) . ?
