#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/26/4072637.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_4072637
loop_
_publ_author_name
'Lersch, Martin'
'Krivokapic, Alexander'
'Tilset, Mats'
_publ_section_title
;
 Synthesis and Structural Characterization of a Fluorinated α-Diimine
 Platinum(II) Complex
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1581
_journal_paper_doi               10.1021/om060897u
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C18 H20 Cl2 N2 Pt, C H2 Cl2'
_chemical_formula_sum            'C19 H22 Cl4 N2 Pt'
_chemical_formula_weight         615.30
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_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             06-04-19
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.485(3)
_cell_length_b                   18.169(4)
_cell_length_c                   7.1720(14)
_cell_measurement_reflns_used    5862
_cell_measurement_temperature    105
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     2148.1(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19739
_diffrn_reflns_theta_full        27.745
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.242
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.036
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0897
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.000431
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.138 0.930E-01 0.571E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0224
_refine_ls_wR_factor_gt          0.0174
_refine_ls_wR_factor_ref         0.0174
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                2208
_reflns_number_total             2716
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   1.34
_oxford_diffrn_Wilson_scale      180.37
_oxford_refine_ls_scale          0.07543(6)
_oxford_structure_analysis_title 'Pnma in Pnma'
_cod_data_source_file            om060897usi20060929_101128.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'C19 H22 Cl4 N2 Pt1'
_cod_database_code               4072637
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pt1 Pt 0.102905(6) 0.7500 0.119098(14) 0.0162 1.0000 Uani S T
N1 N 0.07537(11) 0.67968(10) 0.3251(2) 0.0175 1.0000 Uani . .
C1 C 0.04986(13) 0.70994(12) 0.4772(3) 0.0202 1.0000 Uani . .
C2 C 0.08699(13) 0.60047(11) 0.3205(3) 0.0191 1.0000 Uani . .
C3 C 0.02301(15) 0.55597(12) 0.2613(3) 0.0238 1.0000 Uani . .
C4 C 0.03729(18) 0.48008(14) 0.2589(4) 0.0342 1.0000 Uani . .
C5 C 0.1112(2) 0.45164(14) 0.3131(4) 0.0403 1.0000 Uani . .
C6 C 0.17380(19) 0.49731(15) 0.3704(4) 0.0370 1.0000 Uani . .
C7 C 0.16324(15) 0.57352(13) 0.3747(3) 0.0257 1.0000 Uani . .
C8 C -0.05696(15) 0.58733(15) 0.2019(3) 0.0317 1.0000 Uani . .
C9 C 0.23030(15) 0.62469(16) 0.4323(4) 0.0333 1.0000 Uani . .
H11 H 0.0323 0.6816 0.5830 0.0305 1.0000 Uiso . .
H41 H -0.0061 0.4470 0.2199 0.0505 1.0000 Uiso . .
H51 H 0.1188 0.3986 0.3107 0.0578 1.0000 Uiso . .
H61 H 0.2252 0.4773 0.4054 0.0549 1.0000 Uiso . .
H81 H -0.0912 0.5507 0.1554 0.0587 1.0000 Uiso . .
H82 H -0.0841 0.6118 0.3054 0.0588 1.0000 Uiso . .
H83 H -0.0491 0.6251 0.1060 0.0587 1.0000 Uiso . .
H91 H 0.2772 0.5993 0.4704 0.0607 1.0000 Uiso . .
H92 H 0.2467 0.6579 0.3325 0.0614 1.0000 Uiso . .
H93 H 0.2149 0.6544 0.5350 0.0608 1.0000 Uiso . .
Cl1 Cl 0.13076(4) 0.65944(3) -0.09461(7) 0.0245 1.0000 Uani . .
Cl2 Cl 0.34714(6) 0.7500 1.04897(13) 0.0358 1.0000 Uani S T
Cl3 Cl 0.39715(6) 0.7500 0.65792(14) 0.0335 1.0000 Uani S T
C10 C 0.3147(2) 0.7500 0.8150(5) 0.0328 1.0000 Uani S T
H101 H 0.2815 0.7853 0.8025 0.0500 1.0000 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 5_565 Pt1 Cl1 5_565 94.62(5) yes
N1 5_565 Pt1 N1 . 79.15(10) yes
Cl1 5_565 Pt1 N1 . 173.77(5) yes
N1 5_565 Pt1 Cl1 . 173.77(5) yes
Cl1 5_565 Pt1 Cl1 . 91.60(3) yes
N1 . Pt1 Cl1 . 94.62(5) yes
Pt1 . N1 C1 . 115.12(14) yes
Pt1 . N1 C2 . 125.78(14) yes
C1 . N1 C2 . 118.95(18) yes
C1 5_565 C1 N1 . 115.19(12) yes
C1 5_565 C1 H11 . 122.4 no
N1 . C1 H11 . 122.4 no
N1 . C2 C3 . 118.8(2) yes
N1 . C2 C7 . 117.2(2) yes
C3 . C2 C7 . 124.0(2) yes
C2 . C3 C4 . 116.6(2) yes
C2 . C3 C8 . 122.1(2) yes
C4 . C3 C8 . 121.3(2) yes
C3 . C4 C5 . 121.0(3) yes
C3 . C4 H41 . 119.1 no
C5 . C4 H41 . 119.9 no
C4 . C5 C6 . 121.1(2) yes
C4 . C5 H51 . 118.7 no
C6 . C5 H51 . 120.2 no
C5 . C6 C7 . 120.5(3) yes
C5 . C6 H61 . 120.7 no
C7 . C6 H61 . 118.8 no
C2 . C7 C6 . 116.8(2) yes
C2 . C7 C9 . 121.3(2) yes
C6 . C7 C9 . 121.9(2) yes
C3 . C8 H81 . 111.2 no
C3 . C8 H82 . 111.1 no
H81 . C8 H82 . 108.7 no
C3 . C8 H83 . 110.5 no
H81 . C8 H83 . 109.2 no
H82 . C8 H83 . 106.0 no
C7 . C9 H91 . 112.4 no
C7 . C9 H92 . 112.7 no
H91 . C9 H92 . 106.8 no
C7 . C9 H93 . 111.6 no
H91 . C9 H93 . 105.9 no
H92 . C9 H93 . 107.1 no
Cl3 . C10 Cl2 . 112.0(2) yes
Cl3 . C10 H101 5_565 115.4 no
Cl2 . C10 H101 5_565 107.3 no
Cl3 . C10 H101 . 115.4 no
Cl2 . C10 H101 . 107.3 no
H101 5_565 C10 H101 . 98.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 5_565 2.0055(18) yes
Pt1 Cl1 5_565 2.2951(6) yes
Pt1 N1 . 2.0055(18) yes
Pt1 Cl1 . 2.2951(6) yes
N1 C1 . 1.292(3) yes
N1 C2 . 1.452(3) yes
C1 C1 5_565 1.456(4) yes
C1 H11 . 0.962 no
C2 C3 . 1.395(3) yes
C2 C7 . 1.404(3) yes
C3 C4 . 1.399(3) yes
C3 C8 . 1.498(4) yes
C4 C5 . 1.379(4) yes
C4 H41 . 0.975 no
C5 C6 . 1.386(5) yes
C5 H51 . 0.971 no
C6 C7 . 1.396(3) yes
C6 H61 . 0.955 no
C7 C9 . 1.502(4) yes
C8 H81 . 0.934 no
C8 H82 . 0.975 no
C8 H83 . 0.980 no
C9 H91 . 0.942 no
C9 H92 . 0.974 no
C9 H93 . 0.947 no
Cl2 C10 . 1.761(4) yes
Cl3 C10 . 1.765(4) yes
C10 H101 5_565 0.848 no
C10 H101 . 0.848 no
