#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:35:29 +0100 (vie 25 de mar de 2016) $
#$Revision: 179978 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/72/7027240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027240
loop_
_publ_author_name
'Curtis, David'
'Lesley, M. J. Gerald'
'Norman, Nicholas C.'
'Orpen, A. Guy'
'Starbuck, Jonathan'
_publ_section_title
;
 Phosphine exchange reactions involving cis-[Pt(PPh3)2(Bcat)2]
 (cat = 1,2-O2C6H4) and the oxidative addition of
 1,2-B2Cl2(NMe2)2 to Pt0
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1687
_journal_paper_doi               10.1039/a810006c
_journal_year                    1999
_chemical_formula_sum            'C38 H36 B Cl2 N P2 Pt'
_chemical_formula_weight         845.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                95.819(6)
_cell_angle_beta                 92.523(10)
_cell_angle_gamma                105.637(6)
_cell_formula_units_Z            2
_cell_length_a                   10.865(5)
_cell_length_b                   12.093(6)
_cell_length_c                   14.228(5)
_cell_measurement_reflns_used    271
_cell_measurement_temperature    173(2)
_cell_volume                     1786.0(14)
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14303
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    4.195
_exptl_absorpt_correction_T_max  0.547751
_exptl_absorpt_correction_T_min  0.302755
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_obs          0.0307
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0616
_refine_ls_wR_factor_obs         0.0585
_reflns_number_observed          4722
_reflns_number_total             5583
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            810006csup1.cif
_cod_data_source_block           17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1786.1(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt -0.18855(2) 0.04151(2) 0.228970(14) 0.02292(7) Uani 1 d D .
Cl1 Cl 0.03256(13) 0.06405(11) 0.18266(10) 0.0370(4) Uani 1 d . .
B1 B -0.3688(9) 0.0313(7) 0.2762(6) 0.024(2) Uani 0.749(6) d PD 1
N1 N -0.4847(6) -0.0052(5) 0.2220(4) 0.028(2) Uani 0.749(6) d PD 1
Cl2 Cl -0.3733(4) 0.0740(3) 0.4018(2) 0.0335(8) Uani 0.749(6) d PD 1
C1 C -0.6114(8) -0.0143(11) 0.2561(8) 0.047(3) Uani 0.749(6) d PD 1
H1A H -0.6035(11) 0.0044(58) 0.3251(9) 0.070 Uiso 0.749(6) calc PR 1
H1B H -0.6662(20) -0.0934(14) 0.2390(39) 0.070 Uiso 0.749(6) calc PR 1
H1C H -0.6496(26) 0.0399(35) 0.2270(35) 0.070 Uiso 0.749(6) calc PR 1
C2 C -0.4943(18) -0.0415(19) 0.1223(10) 0.038(5) Uani 0.749(6) d PD 1
H2A H -0.5330(47) 0.0088(32) 0.0883(10) 0.057 Uiso 0.749(6) calc PR 1
H2B H -0.5479(45) -0.1215(23) 0.1093(11) 0.057 Uiso 0.749(6) calc PR 1
H2C H -0.4086(19) -0.0366(48) 0.1011(12) 0.057 Uiso 0.749(6) calc PR 1
B1' B -0.3831(19) -0.0008(21) 0.2188(15) 0.026(6) Uani 0.251(6) d PDU 2
N1' N -0.4549(19) 0.0200(17) 0.2906(16) 0.041(6) Uani 0.251(6) d PD 2
Cl2' Cl -0.4610(15) -0.0528(17) 0.1040(9) 0.044(3) Uani 0.251(6) d PD 2
C1' C -0.5915(23) 0.0062(30) 0.2895(19) 0.028(8) Uani 0.251(6) d PDU 2
H1'A H -0.6299(33) -0.0164(140) 0.2244(23) 0.042 Uiso 0.251(6) calc PR 2
H1'B H -0.6070(23) 0.0794(44) 0.3144(106) 0.042 Uiso 0.251(6) calc PR 2
H1'C H -0.6302(32) -0.0539(94) 0.3291(90) 0.042 Uiso 0.251(6) calc PR 2
C2' C -0.4001(39) 0.0707(36) 0.3837(22) 0.017(11) Uani 0.251(6) d PDU 2
H2'A H -0.3075(43) 0.0802(89) 0.3870(31) 0.025 Uiso 0.251(6) calc PR 2
H2'B H -0.4391(83) 0.0201(55) 0.4303(24) 0.025 Uiso 0.251(6) calc PR 2
H2'C H -0.4163(90) 0.1464(52) 0.3975(35) 0.025 Uiso 0.251(6) calc PR 2
P1 P -0.16276(13) 0.23084(11) 0.20563(8) 0.0214(3) Uani 1 d . .
P2 P -0.21133(13) -0.14630(11) 0.25525(9) 0.0217(3) Uani 1 d . .
C3 C -0.1516(5) 0.2596(4) 0.0829(3) 0.0231(11) Uani 1 d . .
C4 C -0.1603(5) 0.3652(4) 0.0566(3) 0.0349(14) Uani 1 d . .
H4 H -0.1718(5) 0.4231(4) 0.1030(3) 0.042 Uiso 1 calc R .
C5 C -0.1521(6) 0.3859(5) -0.0373(4) 0.046(2) Uani 1 d . .
H5 H -0.1584(6) 0.4580(5) -0.0550(4) 0.056 Uiso 1 calc R .
C6 C -0.1349(6) 0.3030(5) -0.1049(4) 0.047(2) Uani 1 d . .
H6 H -0.1291(6) 0.3181(5) -0.1690(4) 0.057 Uiso 1 calc R .
C7 C -0.1259(5) 0.1984(5) -0.0802(4) 0.0407(15) Uani 1 d . .
H7 H -0.1138(5) 0.1412(5) -0.1271(4) 0.049 Uiso 1 calc R .
C8 C -0.1345(5) 0.1765(4) 0.0131(3) 0.0298(13) Uani 1 d . .
H8 H -0.1287(5) 0.1040(4) 0.0299(3) 0.036 Uiso 1 calc R .
C9 C -0.0144(5) 0.3158(4) 0.2696(3) 0.0212(11) Uani 1 d . .
C10 C 0.0830(5) 0.3909(4) 0.2282(3) 0.0277(12) Uani 1 d . .
H10 H 0.0724(5) 0.4006(4) 0.1632(3) 0.033 Uiso 1 calc R .
C11 C 0.1964(5) 0.4521(4) 0.2815(4) 0.0332(13) Uani 1 d . .
H11 H 0.2630(5) 0.5025(4) 0.2527(4) 0.040 Uiso 1 calc R .
C12 C 0.2111(5) 0.4390(4) 0.3761(4) 0.0334(13) Uani 1 d . .
H12 H 0.2873(5) 0.4818(4) 0.4127(4) 0.040 Uiso 1 calc R .
C13 C 0.1160(5) 0.3643(5) 0.4178(4) 0.0348(13) Uani 1 d . .
H13 H 0.1269(5) 0.3554(5) 0.4830(4) 0.042 Uiso 1 calc R .
C14 C 0.0055(5) 0.3026(4) 0.3650(3) 0.0338(13) Uani 1 d . .
H14 H -0.0588(5) 0.2500(4) 0.3940(3) 0.041 Uiso 1 calc R .
C15 C -0.2799(5) 0.3064(4) 0.2465(3) 0.0258(12) Uani 1 d . .
C16 C -0.2491(5) 0.3992(4) 0.3186(3) 0.0299(13) Uani 1 d . .
H16 H -0.1648(5) 0.4257(4) 0.3484(3) 0.036 Uiso 1 calc R .
C17 C -0.3417(6) 0.4521(5) 0.3463(4) 0.0398(15) Uani 1 d . .
H17 H -0.3200(6) 0.5149(5) 0.3954(4) 0.048 Uiso 1 calc R .
C18 C -0.4632(6) 0.4163(5) 0.3049(4) 0.041(2) Uani 1 d . .
H18 H -0.5254(6) 0.4542(5) 0.3245(4) 0.050 Uiso 1 calc R .
C19 C -0.4953(5) 0.3247(5) 0.2343(4) 0.0418(15) Uani 1 d . .
H19 H -0.5805(5) 0.2983(5) 0.2060(4) 0.050 Uiso 1 calc R .
C20 C -0.4034(5) 0.2703(5) 0.2041(4) 0.0355(14) Uani 1 d . .
H20 H -0.4256(5) 0.2084(5) 0.1542(4) 0.043 Uiso 1 calc R .
C21 C -0.0707(5) -0.1726(4) 0.3130(3) 0.0239(12) Uani 1 d . .
C22 C -0.0535(5) -0.2829(4) 0.3077(3) 0.0277(12) Uani 1 d . .
H22 H -0.1113(5) -0.3445(4) 0.2678(3) 0.033 Uiso 1 calc R .
C23 C 0.0464(5) -0.3041(5) 0.3595(4) 0.0344(14) Uani 1 d . .
H23 H 0.0567(5) -0.3799(5) 0.3555(4) 0.041 Uiso 1 calc R .
C24 C 0.1311(5) -0.2150(5) 0.4170(4) 0.0390(15) Uani 1 d . .
H24 H 0.2002(5) -0.2292(5) 0.4525(4) 0.047 Uiso 1 calc R .
C25 C 0.1156(6) -0.1049(5) 0.4231(4) 0.0404(14) Uani 1 d . .
H25 H 0.1735(6) -0.0437(5) 0.4633(4) 0.048 Uiso 1 calc R .
C26 C 0.0159(5) -0.0835(5) 0.3705(4) 0.0348(14) Uani 1 d . .
H26 H 0.0067(5) -0.0073(5) 0.3739(4) 0.042 Uiso 1 calc R .
C27 C -0.2493(5) -0.2441(4) 0.1452(3) 0.0238(12) Uani 1 d . .
C28 C -0.2072(5) -0.2001(4) 0.0612(3) 0.0304(13) Uani 1 d . .
H28 H -0.1592(5) -0.1214(4) 0.0633(3) 0.036 Uiso 1 calc R .
C29 C -0.2344(5) -0.2692(5) -0.0241(4) 0.0360(14) Uani 1 d . .
H29 H -0.2047(5) -0.2386(5) -0.0805(4) 0.043 Uiso 1 calc R .
C30 C -0.3052(5) -0.3836(5) -0.0278(4) 0.0352(14) Uani 1 d . .
H30 H -0.3259(5) -0.4311(5) -0.0868(4) 0.042 Uiso 1 calc R .
C31 C -0.3457(5) -0.4287(4) 0.0547(3) 0.0309(13) Uani 1 d . .
H31 H -0.3921(5) -0.5078(4) 0.0523(3) 0.037 Uiso 1 calc R .
C32 C -0.3189(5) -0.3591(4) 0.1407(3) 0.0275(12) Uani 1 d . .
H32 H -0.3483(5) -0.3904(4) 0.1969(3) 0.033 Uiso 1 calc R .
C33 C -0.3372(5) -0.2090(4) 0.3326(3) 0.0254(12) Uani 1 d . .
C34 C -0.3053(5) -0.2141(4) 0.4280(3) 0.0310(13) Uani 1 d . .
H34 H -0.2179(5) -0.1921(4) 0.4516(3) 0.037 Uiso 1 calc R .
C35 C -0.4013(6) -0.2514(5) 0.4882(4) 0.0394(15) Uani 1 d . .
H35 H -0.3797(6) -0.2550(5) 0.5530(4) 0.047 Uiso 1 calc R .
C36 C -0.5265(6) -0.2829(5) 0.4542(4) 0.044(2) Uani 1 d . .
H36 H -0.5918(6) -0.3084(5) 0.4957(4) 0.053 Uiso 1 calc R .
C37 C -0.5595(6) -0.2781(4) 0.3607(4) 0.0378(14) Uani 1 d . .
H37 H -0.6471(6) -0.2997(4) 0.3376(4) 0.045 Uiso 1 calc R .
C38 C -0.4635(5) -0.2413(4) 0.3000(4) 0.0294(13) Uani 1 d . .
H38 H -0.4861(5) -0.2387(4) 0.2352(4) 0.035 Uiso 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'
B B 0.0013 0.0007 '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'
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
B1' Pt1 P2 86.0(7)
B1 Pt1 P2 89.9(2)
B1' Pt1 P1 94.7(7)
B1 Pt1 P1 90.4(2)
P2 Pt1 P1 178.73(5)
B1' Pt1 Cl1 159.9(6)
B1 Pt1 Cl1 175.9(2)
P2 Pt1 Cl1 91.82(4)
P1 Pt1 Cl1 87.79(4)
N1 B1 Cl2 117.4(7)
N1 B1 Pt1 126.7(6)
Cl2 B1 Pt1 115.9(4)
B1 N1 C2 122.9(9)
B1 N1 C1 126.4(7)
C2 N1 C1 110.7(9)
N1' B1' Cl2' 118.6(17)
N1' B1' Pt1 124.4(16)
Cl2' B1' Pt1 116.6(11)
B1' N1' C2' 122.8(26)
B1' N1' C1' 129.6(22)
C2' N1' C1' 107.5(24)
C9 P1 C3 106.8(2)
C9 P1 C15 103.3(2)
C3 P1 C15 102.5(2)
C9 P1 Pt1 107.77(15)
C3 P1 Pt1 114.9(2)
C15 P1 Pt1 120.4(2)
C21 P2 C27 106.1(2)
C21 P2 C33 101.6(2)
C27 P2 C33 104.6(2)
C21 P2 Pt1 114.9(2)
C27 P2 Pt1 111.7(2)
C33 P2 Pt1 116.76(15)
C4 C3 C8 118.6(4)
C4 C3 P1 120.6(3)
C8 C3 P1 120.8(4)
C5 C4 C3 120.0(5)
C6 C5 C4 120.5(5)
C5 C6 C7 120.3(5)
C6 C7 C8 119.7(5)
C7 C8 C3 120.9(5)
C10 C9 C14 118.1(5)
C10 C9 P1 123.6(4)
C14 C9 P1 118.3(4)
C9 C10 C11 120.5(4)
C12 C11 C10 119.7(5)
C13 C12 C11 120.5(5)
C14 C13 C12 119.8(5)
C13 C14 C9 121.4(5)
C20 C15 C16 118.7(5)
C20 C15 P1 118.7(4)
C16 C15 P1 122.6(4)
C17 C16 C15 119.8(5)
C18 C17 C16 121.5(6)
C17 C18 C19 119.4(5)
C18 C19 C20 120.4(6)
C15 C20 C19 120.2(5)
C26 C21 C22 118.6(5)
C26 C21 P2 119.7(4)
C22 C21 P2 121.4(4)
C23 C22 C21 121.0(5)
C24 C23 C22 119.8(5)
C23 C24 C25 120.1(5)
C24 C25 C26 120.1(6)
C25 C26 C21 120.4(5)
C32 C27 C28 118.7(4)
C32 C27 P2 123.1(3)
C28 C27 P2 118.2(4)
C29 C28 C27 120.9(5)
C28 C29 C30 119.8(5)
C31 C30 C29 120.0(5)
C30 C31 C32 120.3(5)
C31 C32 C27 120.3(4)
C38 C33 C34 119.1(5)
C38 C33 P2 120.7(4)
C34 C33 P2 120.0(4)
C35 C34 C33 120.0(5)
C36 C35 C34 119.9(5)
C35 C36 C37 120.8(5)
C36 C37 C38 119.4(6)
C33 C38 C37 120.8(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 B1' 2.03(2)
Pt1 B1 2.075(10)
Pt1 P2 2.288(2)
Pt1 P1 2.291(2)
Pt1 Cl1 2.470(2)
B1 N1 1.385(10)
B1 Cl2 1.815(8)
N1 C2 1.433(14)
N1 C1 1.460(9)
B1' N1' 1.36(2)
B1' Cl2' 1.78(2)
N1' C2' 1.43(2)
N1' C1' 1.45(2)
P1 C9 1.809(5)
P1 C3 1.817(5)
P1 C15 1.838(5)
P2 C21 1.821(5)
P2 C27 1.823(5)
P2 C33 1.844(5)
C3 C4 1.392(6)
C3 C8 1.395(6)
C4 C5 1.386(7)
C5 C6 1.373(7)
C6 C7 1.375(7)
C7 C8 1.382(7)
C9 C10 1.392(6)
C9 C14 1.397(7)
C10 C11 1.397(7)
C11 C12 1.378(7)
C12 C13 1.377(7)
C13 C14 1.374(7)
C15 C20 1.384(7)
C15 C16 1.398(7)
C16 C17 1.381(7)
C17 C18 1.360(8)
C18 C19 1.376(8)
C19 C20 1.396(7)
C21 C26 1.387(7)
C21 C22 1.390(6)
C22 C23 1.380(7)
C23 C24 1.378(8)
C24 C25 1.381(7)
C25 C26 1.385(7)
C27 C32 1.386(6)
C27 C28 1.403(6)
C28 C29 1.375(7)
C29 C30 1.384(7)
C30 C31 1.383(7)
C31 C32 1.385(7)
C33 C38 1.367(7)
C33 C34 1.397(7)
C34 C35 1.389(7)
C35 C36 1.362(8)
C36 C37 1.374(8)
C37 C38 1.392(7)
