#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:44:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005811.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_7005811
loop_
_publ_author_name
'Newman, Christopher P.'
'Casey-Green, Katherine'
'Clarkson, Guy J.'
'Cave, Gareth W. V.'
'Errington, W.'
'Rourke, Jonathan P.'
_publ_section_title
;
 Cyclometallated platinum(II) complexes: oxidation to, and C-H
 activation by, platinum(IV).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3170
_journal_page_last               3182
_journal_paper_doi               10.1039/b705609e
_journal_year                    2007
_chemical_formula_sum            'C16 H12 Cl F N2 Pt'
_chemical_formula_weight         481.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 114.085(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.570(5)
_cell_length_b                   18.793(10)
_cell_length_c                   10.005(5)
_cell_measurement_reflns_used    6475
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.90
_cell_volume                     1471.1(14)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_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  0.1163
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14099
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    9.723
_exptl_absorpt_correction_T_max  0.4431
_exptl_absorpt_correction_T_min  0.2430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.338
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0425
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2644
_reflns_number_total             3752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705609e.txt
_cod_data_source_block           6b
_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 
;
_cod_original_cell_volume        1471.1(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.14292(3) 0.425833(12) 0.24302(3) 0.04190(11) Uani 1 1 d . . .
Cl1 Cl 0.0485(3) 0.53013(9) 0.3264(3) 0.0675(5) Uani 1 1 d . . .
N101 N -0.0160(7) 0.3552(3) 0.2764(7) 0.0500(14) Uani 1 1 d . . .
C102 C -0.1269(8) 0.3704(4) 0.3358(9) 0.0546(17) Uani 1 1 d . . .
H10A H -0.1368 0.4172 0.3613 0.066 Uiso 1 1 calc R . .
C103 C -0.2255(9) 0.3195(4) 0.3601(9) 0.064(2) Uani 1 1 d . . .
H10B H -0.3002 0.3314 0.4028 0.077 Uiso 1 1 calc R . .
C104 C -0.2131(9) 0.2492(4) 0.3201(10) 0.065(2) Uani 1 1 d . . .
H10C H -0.2835 0.2141 0.3310 0.078 Uiso 1 1 calc R . .
C105 C -0.0937(10) 0.2325(4) 0.2637(8) 0.0584(18) Uani 1 1 d . . .
H10D H -0.0787 0.1856 0.2419 0.070 Uiso 1 1 calc R . .
C106 C 0.0018(8) 0.2857(4) 0.2405(7) 0.0477(15) Uani 1 1 d . . .
C107 C 0.1336(7) 0.2763(3) 0.1836(7) 0.0442(13) Uani 1 1 d . . .
C108 C 0.1707(9) 0.2110(3) 0.1388(9) 0.0548(17) Uani 1 1 d . . .
H10E H 0.1155 0.1701 0.1491 0.066 Uiso 1 1 calc R . .
C109 C 0.2891(9) 0.2070(4) 0.0792(8) 0.0563(18) Uani 1 1 d . . .
H10F H 0.3160 0.1635 0.0494 0.068 Uiso 1 1 calc R . .
F110 F 0.4848(6) 0.2652(2) 0.0052(6) 0.0728(12) Uani 1 1 d . . .
C110 C 0.3671(9) 0.2689(4) 0.0646(8) 0.0545(16) Uani 1 1 d . . .
C111 C 0.3347(8) 0.3337(4) 0.1102(8) 0.0512(16) Uani 1 1 d . . .
H11A H 0.3925 0.3740 0.1011 0.061 Uiso 1 1 calc R . .
C112 C 0.2133(7) 0.3389(3) 0.1708(7) 0.0437(14) Uani 1 1 d . . .
N201 N 0.3158(6) 0.4886(3) 0.2103(7) 0.0462(13) Uani 1 1 d . . .
C202 C 0.4779(8) 0.4893(3) 0.3070(8) 0.0491(15) Uani 1 1 d . . .
H20A H 0.5089 0.4617 0.3911 0.059 Uiso 1 1 calc R . .
C203 C 0.6003(8) 0.5288(4) 0.2878(9) 0.0570(18) Uani 1 1 d . . .
H20B H 0.7131 0.5267 0.3562 0.068 Uiso 1 1 calc R . .
C204 C 0.5565(10) 0.5717(4) 0.1675(9) 0.062(2) Uani 1 1 d . . .
H20C H 0.6383 0.5994 0.1532 0.075 Uiso 1 1 calc R . .
C205 C 0.3869(10) 0.5729(4) 0.0671(10) 0.066(2) Uani 1 1 d . . .
H20D H 0.3524 0.6009 -0.0168 0.079 Uiso 1 1 calc R . .
C206 C 0.2705(9) 0.5312(4) 0.0956(8) 0.0566(18) Uani 1 1 d . . .
H20E H 0.1559 0.5332 0.0313 0.068 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
C112 Pt1 N201 94.0(2) . . ?
C112 Pt1 N101 81.1(2) . . ?
N201 Pt1 N101 174.7(2) . . ?
C112 Pt1 Cl1 178.22(18) . . ?
N201 Pt1 Cl1 87.30(15) . . ?
N101 Pt1 Cl1 97.66(17) . . ?
C102 N101 C106 119.4(6) . . ?
C102 N101 Pt1 125.4(5) . . ?
C106 N101 Pt1 115.1(5) . . ?
N101 C102 C103 122.2(7) . . ?
N101 C102 H10A 118.9 . . ?
C103 C102 H10A 118.9 . . ?
C102 C103 C104 119.1(7) . . ?
C102 C103 H10B 120.4 . . ?
C104 C103 H10B 120.4 . . ?
C105 C104 C103 118.9(6) . . ?
C105 C104 H10C 120.5 . . ?
C103 C104 H10C 120.5 . . ?
C106 C105 C104 119.7(7) . . ?
C106 C105 H10D 120.2 . . ?
C104 C105 H10D 120.2 . . ?
C105 C106 N101 120.5(7) . . ?
C105 C106 C107 125.9(7) . . ?
N101 C106 C107 113.5(6) . . ?
C108 C107 C112 122.2(6) . . ?
C108 C107 C106 123.0(6) . . ?
C112 C107 C106 114.8(6) . . ?
C109 C108 C107 119.8(6) . . ?
C109 C108 H10E 120.1 . . ?
C107 C108 H10E 120.1 . . ?
C108 C109 C110 118.3(6) . . ?
C108 C109 H10F 120.8 . . ?
C110 C109 H10F 120.8 . . ?
F110 C110 C111 118.6(6) . . ?
F110 C110 C109 118.6(6) . . ?
C111 C110 C109 122.9(7) . . ?
C110 C111 C112 119.6(6) . . ?
C110 C111 H11A 120.2 . . ?
C112 C111 H11A 120.2 . . ?
C107 C112 C111 117.2(6) . . ?
C107 C112 Pt1 115.5(5) . . ?
C111 C112 Pt1 127.3(5) . . ?
C206 N201 C202 118.4(6) . . ?
C206 N201 Pt1 121.3(4) . . ?
C202 N201 Pt1 120.3(5) . . ?
N201 C202 C203 122.6(7) . . ?
N201 C202 H20A 118.7 . . ?
C203 C202 H20A 118.7 . . ?
C202 C203 C204 119.7(7) . . ?
C202 C203 H20B 120.2 . . ?
C204 C203 H20B 120.2 . . ?
C203 C204 C205 118.4(7) . . ?
C203 C204 H20C 120.8 . . ?
C205 C204 H20C 120.8 . . ?
C206 C205 C204 118.0(8) . . ?
C206 C205 H20D 121.0 . . ?
C204 C205 H20D 121.0 . . ?
N201 C206 C205 122.7(7) . . ?
N201 C206 H20E 118.6 . . ?
C205 C206 H20E 118.6 . . ?
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
Pt1 C112 1.977(6) . ?
Pt1 N201 2.022(5) . ?
Pt1 N101 2.025(5) . ?
Pt1 Cl1 2.397(2) . ?
N101 C102 1.341(8) . ?
N101 C106 1.380(9) . ?
C102 C103 1.361(9) . ?
C102 H10A 0.9300 . ?
C103 C104 1.398(11) . ?
C103 H10B 0.9300 . ?
C104 C105 1.391(11) . ?
C104 H10C 0.9300 . ?
C105 C106 1.370(9) . ?
C105 H10D 0.9300 . ?
C106 C107 1.467(9) . ?
C107 C108 1.388(9) . ?
C107 C112 1.392(9) . ?
C108 C109 1.373(10) . ?
C108 H10E 0.9300 . ?
C109 C110 1.380(10) . ?
C109 H10F 0.9300 . ?
F110 C110 1.366(8) . ?
C110 C111 1.367(9) . ?
C111 C112 1.405(9) . ?
C111 H11A 0.9300 . ?
N201 C206 1.321(9) . ?
N201 C202 1.330(8) . ?
C202 C203 1.361(9) . ?
C202 H20A 0.9300 . ?
C203 C204 1.369(11) . ?
C203 H20B 0.9300 . ?
C204 C205 1.389(11) . ?
C204 H20C 0.9300 . ?
C205 C206 1.387(10) . ?
C205 H20D 0.9300 . ?
C206 H20E 0.9300 . ?
