#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/03/7150361.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_7150361
loop_
_publ_author_name
'Sielemann, Dirk'
'Winter, Andreas'
'Flörke, Ulrich'
'Risch, Nikolaus'
_publ_section_title
;
 Selective synthesis of U-shaped terpyridines. Versatile ligands for
 the preparation of platinum complexes.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              863
_journal_page_last               868
_journal_paper_doi               10.1039/b316633c
_journal_volume                  2
_journal_year                    2004
_chemical_formula_moiety         '(C32 H28 N4 O Pt)(B F4)2 * 2 CH3CN'
_chemical_formula_sum            'C36 H34 B2 F8 N6 O Pt'
_chemical_formula_weight         935.40
_chemical_name_common            'C36 H34 B2 F8 N6 O1 Pt1'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.90(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.275(4)
_cell_length_b                   8.415(3)
_cell_length_c                   23.953(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      15.658
_cell_measurement_theta_min      6.143
_cell_volume                     3604.8(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Bruker P4'
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7818
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.974
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     835
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0732P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                4428
_reflns_number_total             6263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316633c.txt
_cod_data_source_block           14e
_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:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7150361
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.400196(18) 2.69449(4) -0.371917(14) 0.02926(13) Uani 1 1 d U . .
N1 N -0.4559(4) 2.4866(9) -0.4031(3) 0.0350(16) Uani 1 1 d U . .
N2 N -0.4894(4) 2.7298(9) -0.3554(3) 0.0302(15) Uani 1 1 d U . .
N3 N -0.3766(4) 2.9155(9) -0.3337(3) 0.0326(15) Uani 1 1 d U . .
N4 N -0.3062(4) 2.6524(9) -0.3882(3) 0.0336(17) Uani 1 1 d U . .
O1 O -0.8877(3) 2.8350(9) -0.2953(3) 0.0489(19) Uani 1 1 d U . .
C1 C -0.4385(5) 2.3617(12) -0.4296(4) 0.041(2) Uani 1 1 d U . .
H1 H -0.3928 2.3628 -0.4361 0.049 Uiso 1 1 calc R . .
C2 C -0.4850(6) 2.2307(13) -0.4480(5) 0.051(3) Uani 1 1 d U . .
H2 H -0.4701 2.1425 -0.4657 0.062 Uiso 1 1 calc R . .
C3 C -0.5529(6) 2.2274(12) -0.4408(5) 0.047(2) Uani 1 1 d U . .
H3 H -0.5847 2.1375 -0.4536 0.057 Uiso 1 1 calc R . .
C4 C -0.5743(5) 2.3560(12) -0.4148(4) 0.037(2) Uani 1 1 d U . .
C5 C -0.5242(5) 2.4822(11) -0.3959(4) 0.0315(17) Uani 1 1 d U . .
C6 C -0.6498(5) 2.3794(14) -0.4115(5) 0.052(3) Uani 1 1 d U . .
H6A H -0.6841 2.4201 -0.4509 0.063 Uiso 1 1 calc R . .
H6B H -0.6689 2.2742 -0.4054 0.063 Uiso 1 1 calc R . .
C7 C -0.6535(5) 2.4894(13) -0.3635(4) 0.047(2) Uani 1 1 d U . .
H7A H -0.6394 2.4292 -0.3254 0.057 Uiso 1 1 calc R . .
H7B H -0.7059 2.5248 -0.3746 0.057 Uiso 1 1 calc R . .
C8 C -0.6035(5) 2.6363(12) -0.3525(4) 0.0337(19) Uani 1 1 d U . .
C9 C -0.5406(5) 2.6223(12) -0.3671(4) 0.0355(19) Uani 1 1 d U . .
C10 C -0.6130(5) 2.7764(11) -0.3270(4) 0.0326(18) Uani 1 1 d U . .
C11 C -0.4953(4) 2.8650(11) -0.3279(4) 0.0304(17) Uani 1 1 d U . .
C12 C -0.5579(4) 2.8984(12) -0.3138(4) 0.0341(19) Uani 1 1 d U . .
C13 C -0.5594(5) 3.0544(13) -0.2872(4) 0.048(2) Uani 1 1 d U . .
H13A H -0.5809 3.0408 -0.2558 0.057 Uiso 1 1 calc R . .
H13B H -0.5940 3.1233 -0.3189 0.057 Uiso 1 1 calc R . .
C14 C -0.4875(6) 3.1393(14) -0.2598(6) 0.062(3) Uani 1 1 d U . .
H14A H -0.4681 3.1181 -0.2160 0.074 Uiso 1 1 calc R . .
H14B H -0.4980 3.2546 -0.2652 0.074 Uiso 1 1 calc R . .
C15 C -0.4264(5) 3.1032(12) -0.2819(4) 0.036(2) Uani 1 1 d U . .
C16 C -0.4304(4) 2.9700(11) -0.3146(3) 0.0293(17) Uani 1 1 d U . .
C17 C -0.3621(5) 3.1985(13) -0.2687(4) 0.046(2) Uani 1 1 d U . .
H17 H -0.3572 3.2949 -0.2470 0.056 Uiso 1 1 calc R . .
C18 C -0.3069(5) 3.1495(12) -0.2879(4) 0.039(2) Uani 1 1 d U . .
H18 H -0.2631 3.2121 -0.2793 0.047 Uiso 1 1 calc R . .
C19 C -0.3148(5) 3.0090(11) -0.3196(4) 0.0345(19) Uani 1 1 d U . .
H19 H -0.2756 2.9765 -0.3321 0.041 Uiso 1 1 calc R . .
C20 C -0.6830(4) 2.8063(12) -0.3152(4) 0.0337(19) Uani 1 1 d U . .
C21 C -0.7379(5) 2.9023(13) -0.3535(4) 0.040(2) Uani 1 1 d U . .
H21 H -0.7285 2.9604 -0.3839 0.047 Uiso 1 1 calc R . .
C22 C -0.8078(5) 2.9156(13) -0.3482(4) 0.042(2) Uani 1 1 d U . .
H22 H -0.8458 2.9802 -0.3755 0.051 Uiso 1 1 calc R . .
C23 C -0.8210(5) 2.8335(12) -0.3026(4) 0.036(2) Uani 1 1 d U . .
C24 C -0.7648(5) 2.7422(15) -0.2637(5) 0.055(3) Uani 1 1 d U . .
H24 H -0.7732 2.6881 -0.2319 0.066 Uiso 1 1 calc R . .
C25 C -0.6970(5) 2.7269(15) -0.2693(5) 0.053(3) Uani 1 1 d U . .
H25 H -0.6593 2.6620 -0.2419 0.064 Uiso 1 1 calc R . .
C26 C -0.9498(5) 2.9086(15) -0.3415(5) 0.056(3) Uani 1 1 d U . .
H26A H -0.9943 2.9009 -0.3311 0.085 Uiso 1 1 calc R . .
H26B H -0.9592 2.8546 -0.3799 0.085 Uiso 1 1 calc R . .
H26C H -0.9383 3.0207 -0.3451 0.085 Uiso 1 1 calc R . .
C27 C -0.2653(5) 2.5207(12) -0.3676(4) 0.041(2) Uani 1 1 d U . .
H27 H -0.2807 2.4502 -0.3435 0.050 Uiso 1 1 calc R . .
C28 C -0.2030(5) 2.4810(13) -0.3789(4) 0.048(2) Uani 1 1 d U . .
H28 H -0.1758 2.3870 -0.3624 0.058 Uiso 1 1 calc R . .
C29 C -0.1800(5) 2.5822(14) -0.4155(4) 0.044(2) Uani 1 1 d U . .
C30 C -0.2207(5) 2.7178(13) -0.4364(4) 0.042(2) Uani 1 1 d U . .
H30 H -0.2064 2.7895 -0.4608 0.050 Uiso 1 1 calc R . .
C31 C -0.2829(5) 2.7518(12) -0.4221(4) 0.035(2) Uani 1 1 d U . .
H31 H -0.3097 2.8475 -0.4366 0.042 Uiso 1 1 calc R . .
C32 C -0.1134(6) 2.5385(18) -0.4311(6) 0.083(4) Uani 1 1 d U . .
H32A H -0.0927 2.4371 -0.4120 0.125 Uiso 1 1 calc R . .
H32B H -0.0752 2.6215 -0.4166 0.125 Uiso 1 1 calc R . .
H32C H -0.1291 2.5284 -0.4749 0.125 Uiso 1 1 calc R . .
B1 B 0.1762(5) 1.3469(11) 0.0000(4) 0.050(3) Uani 1 1 d DU . .
F11 F 0.2087(5) 1.2131(8) -0.0089(3) 0.117(3) Uani 1 1 d DU . .
F12 F 0.1886(4) 1.3661(8) 0.0598(2) 0.0681(19) Uani 1 1 d DU . .
F13 F 0.0999(3) 1.3403(9) -0.0319(3) 0.080(2) Uani 1 1 d DU . .
F14 F 0.2028(3) 1.4763(8) -0.0205(3) 0.0683(18) Uani 1 1 d DU . .
B2 B -0.4028(5) 2.6008(11) -0.1996(4) 0.042(2) Uani 1 1 d DU . .
F21 F -0.3598(4) 2.4886(9) -0.1606(3) 0.089(2) Uani 1 1 d DU . .
F22 F -0.4360(4) 2.6985(8) -0.1706(3) 0.079(2) Uani 1 1 d DU . .
F23 F -0.4571(3) 2.5256(7) -0.2470(2) 0.0630(17) Uani 1 1 d DU . .
F24 F -0.3593(3) 2.6949(8) -0.2212(3) 0.0701(19) Uani 1 1 d DU . .
N100 N -0.9791(7) 2.7656(17) -0.4953(6) 0.100(4) Uani 1 1 d U . .
C101 C -0.9382(7) 2.8388(17) -0.5082(5) 0.067(4) Uani 1 1 d U . .
C102 C -0.8861(6) 2.9359(17) -0.5228(5) 0.074(4) Uani 1 1 d U . .
H10A H -0.8889 2.9102 -0.5635 0.111 Uiso 1 1 calc R . .
H10B H -0.8354 2.9155 -0.4939 0.111 Uiso 1 1 calc R . .
H10C H -0.8986 3.0482 -0.5210 0.111 Uiso 1 1 calc R . .
N200 N -0.8195(7) 3.2737(15) -0.4156(6) 0.085(4) Uani 1 1 d U . .
C201 C -0.8568(7) 3.3533(17) -0.4014(6) 0.070(4) Uani 1 1 d U . .
C202 C -0.9057(8) 3.451(2) -0.3828(7) 0.113(6) Uani 1 1 d U . .
H20A H -0.9411 3.5060 -0.4178 0.169 Uiso 1 1 calc R . .
H20B H -0.8760 3.5287 -0.3532 0.169 Uiso 1 1 calc R . .
H20C H -0.9332 3.3834 -0.3647 0.169 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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
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
N2 Pt1 N4 178.6(3) . . ?
N2 Pt1 N1 79.6(3) . . ?
N4 Pt1 N1 99.6(3) . . ?
N2 Pt1 N3 80.4(3) . . ?
N4 Pt1 N3 100.4(3) . . ?
N1 Pt1 N3 160.0(3) . . ?
C1 N1 C5 117.2(8) . . ?
C1 N1 Pt1 131.0(6) . . ?
C5 N1 Pt1 111.7(6) . . ?
C9 N2 C11 120.2(8) . . ?
C9 N2 Pt1 121.1(6) . . ?
C11 N2 Pt1 118.5(6) . . ?
C16 N3 C19 115.4(8) . . ?
C16 N3 Pt1 112.8(6) . . ?
C19 N3 Pt1 131.5(6) . . ?
C27 N4 C31 116.7(8) . . ?
C27 N4 Pt1 121.3(6) . . ?
C31 N4 Pt1 122.0(6) . . ?
C23 O1 C26 117.5(7) . . ?
N1 C1 C2 122.0(9) . . ?
C1 C2 C3 120.4(9) . . ?
C4 C3 C2 119.7(9) . . ?
C3 C4 C5 117.1(8) . . ?
C3 C4 C6 125.7(9) . . ?
C5 C4 C6 116.8(8) . . ?
N1 C5 C4 123.6(8) . . ?
N1 C5 C9 114.8(8) . . ?
C4 C5 C9 121.6(8) . . ?
C7 C6 C4 116.5(8) . . ?
C6 C7 C8 115.1(8) . . ?
C10 C8 C9 117.4(8) . . ?
C10 C8 C7 126.3(8) . . ?
C9 C8 C7 116.2(8) . . ?
N2 C9 C8 123.8(9) . . ?
N2 C9 C5 112.7(8) . . ?
C8 C9 C5 123.5(8) . . ?
C8 C10 C12 120.4(8) . . ?
C8 C10 C20 120.5(8) . . ?
C12 C10 C20 119.1(8) . . ?
N2 C11 C12 121.9(8) . . ?
N2 C11 C16 113.4(7) . . ?
C12 C11 C16 124.7(9) . . ?
C11 C12 C10 116.1(8) . . ?
C11 C12 C13 116.4(8) . . ?
C10 C12 C13 127.5(8) . . ?
C12 C13 C14 117.3(8) . . ?
C13 C14 C15 118.6(9) . . ?
C16 C15 C17 117.3(8) . . ?
C16 C15 C14 119.4(8) . . ?
C17 C15 C14 123.3(9) . . ?
C15 C16 N3 126.0(8) . . ?
C15 C16 C11 119.1(8) . . ?
N3 C16 C11 114.8(8) . . ?
C18 C17 C15 118.8(9) . . ?
C17 C18 C19 120.1(9) . . ?
N3 C19 C18 122.4(8) . . ?
C21 C20 C25 118.7(8) . . ?
C21 C20 C10 119.7(7) . . ?
C25 C20 C10 121.3(8) . . ?
C20 C21 C22 120.9(8) . . ?
C23 C22 C21 119.5(8) . . ?
O1 C23 C24 117.5(8) . . ?
O1 C23 C22 123.6(8) . . ?
C24 C23 C22 118.9(8) . . ?
C25 C24 C23 121.7(9) . . ?
C24 C25 C20 120.3(9) . . ?
N4 C27 C28 124.5(9) . . ?
C27 C28 C29 118.7(10) . . ?
C30 C29 C28 117.5(8) . . ?
C30 C29 C32 122.5(10) . . ?
C28 C29 C32 120.0(10) . . ?
C29 C30 C31 120.6(9) . . ?
N4 C31 C30 122.0(9) . . ?
F11 B1 F12 110.8(8) . . ?
F11 B1 F14 110.5(8) . . ?
F12 B1 F14 109.8(7) . . ?
F11 B1 F13 110.0(8) . . ?
F12 B1 F13 108.5(7) . . ?
F14 B1 F13 107.3(7) . . ?
F21 B2 F23 109.0(7) . . ?
F21 B2 F22 110.2(7) . . ?
F23 B2 F22 109.7(7) . . ?
F21 B2 F24 110.6(7) . . ?
F23 B2 F24 109.5(6) . . ?
F22 B2 F24 107.9(7) . . ?
N100 C101 C102 177.7(15) . . ?
N200 C201 C202 178.1(17) . . ?
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 N2 1.926(7) . ?
Pt1 N4 2.021(7) . ?
Pt1 N1 2.043(8) . ?
Pt1 N3 2.048(8) . ?
N1 C1 1.335(11) . ?
N1 C5 1.390(10) . ?
N2 C9 1.290(11) . ?
N2 C11 1.340(11) . ?
N3 C16 1.359(10) . ?
N3 C19 1.362(11) . ?
N4 C27 1.343(11) . ?
N4 C31 1.355(11) . ?
O1 C23 1.362(9) . ?
O1 C26 1.432(11) . ?
C1 C2 1.385(14) . ?
C2 C3 1.383(14) . ?
C3 C4 1.385(13) . ?
C4 C5 1.393(12) . ?
C4 C6 1.500(12) . ?
C5 C9 1.458(13) . ?
C6 C7 1.498(13) . ?
C7 C8 1.528(13) . ?
C8 C10 1.372(13) . ?
C8 C9 1.386(11) . ?
C10 C12 1.425(13) . ?
C10 C20 1.500(11) . ?
C11 C12 1.398(11) . ?
C11 C16 1.465(12) . ?
C12 C13 1.464(13) . ?
C13 C14 1.478(13) . ?
C14 C15 1.491(12) . ?
C15 C16 1.352(12) . ?
C15 C17 1.408(13) . ?
C17 C18 1.371(13) . ?
C18 C19 1.384(13) . ?
C20 C21 1.375(12) . ?
C20 C25 1.394(12) . ?
C21 C22 1.402(11) . ?
C22 C23 1.393(12) . ?
C23 C24 1.370(13) . ?
C24 C25 1.370(13) . ?
C27 C28 1.368(12) . ?
C28 C29 1.407(14) . ?
C29 C30 1.369(14) . ?
C29 C32 1.510(13) . ?
C30 C31 1.393(12) . ?
B1 F11 1.344(10) . ?
B1 F12 1.370(9) . ?
B1 F14 1.370(9) . ?
B1 F13 1.383(10) . ?
B2 F21 1.369(9) . ?
B2 F23 1.377(9) . ?
B2 F22 1.379(9) . ?
B2 F24 1.386(9) . ?
N100 C101 1.131(16) . ?
C101 C102 1.434(16) . ?
N200 C201 1.124(16) . ?
C201 C202 1.438(18) . ?
