#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:56:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179162 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/23/4312395.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_4312395
loop_
_publ_author_name
'Andrew D. Burrows'
'Mary F. Mahon'
'Steven P. Nolan'
'Maurizio Varrone'
_publ_section_title
;
 Diphosphines Possessing Electronically Different Donor Groups: Synthesis
 and Coordination Chemistry of the Unsymmetrical
 Di(N-pyrrolyl)phosphino-Functionalized dppm Analogue Ph2PCH2P(NC4H4)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7227
_journal_page_last               7238
_journal_paper_doi               10.1021/ic034487z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C22 H22 Cl4 N2 P2 Pt'
_chemical_formula_weight         713.25
_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-97
_cell_angle_alpha                77.2310(6)
_cell_angle_beta                 84.1030(6)
_cell_angle_gamma                86.3170(6)
_cell_formula_units_Z            2
_cell_length_a                   8.14100(10)
_cell_length_b                   10.43800(10)
_cell_length_c                   15.0570(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1240.10(3)
_computing_data_reduction
'Denzo and Scalepack (otwinowski & Minor, 1997'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29761
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    6.231
_exptl_absorpt_correction_T_max  0.5746
_exptl_absorpt_correction_T_min  0.3688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+1.0182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                5401
_reflns_number_total             5688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034487zsi20030806_093646_2.cif
_cod_data_source_block           '_compound_3_(k00adb7)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312395
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_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 0.009700(11) -0.042127(9) -0.256274(6) 0.01204(6) Uani 1 1 d . . .
Cl1 Cl 0.21349(8) -0.20377(7) -0.28495(5) 0.01755(15) Uani 1 1 d . . .
Cl2 Cl 0.21456(8) 0.09459(7) -0.23673(5) 0.01698(15) Uani 1 1 d . . .
Cl3 Cl 0.37886(11) 0.43654(9) -0.30074(6) 0.02955(19) Uani 1 1 d . . .
Cl4 Cl 0.20042(10) 0.40138(10) -0.11900(6) 0.0329(2) Uani 1 1 d . . .
P1 P -0.20880(9) 0.09223(7) -0.23424(5) 0.01271(15) Uani 1 1 d . . .
P2 P -0.20895(9) -0.14174(7) -0.27434(5) 0.01253(15) Uani 1 1 d . . .
N1 N -0.2467(3) -0.2892(2) -0.20557(16) 0.0153(5) Uani 1 1 d . . .
N2 N -0.2333(3) -0.1513(2) -0.38221(17) 0.0160(5) Uani 1 1 d . . .
C1 C -0.2507(4) 0.1349(3) -0.12424(19) 0.0153(6) Uani 1 1 d . . .
C2 C -0.1219(4) 0.1332(3) -0.0698(2) 0.0186(6) Uani 1 1 d . . .
H2 H -0.0121 0.1109 -0.0909 0.022 Uiso 1 1 calc R . .
C3 C -0.1552(4) 0.1643(3) 0.0159(2) 0.0219(6) Uani 1 1 d . . .
H3 H -0.0681 0.1633 0.0535 0.026 Uiso 1 1 calc R . .
C4 C -0.3169(4) 0.1967(3) 0.0461(2) 0.0222(6) Uani 1 1 d . . .
H4 H -0.3399 0.2172 0.1047 0.027 Uiso 1 1 calc R . .
C5 C -0.4441(4) 0.1992(3) -0.0086(2) 0.0217(6) Uani 1 1 d . . .
H5 H -0.5536 0.2224 0.0124 0.026 Uiso 1 1 calc R . .
C6 C -0.4131(4) 0.1681(3) -0.0938(2) 0.0192(6) Uani 1 1 d . . .
H6 H -0.5008 0.1693 -0.1311 0.023 Uiso 1 1 calc R . .
C7 C -0.2287(3) 0.2386(3) -0.3229(2) 0.0152(6) Uani 1 1 d . . .
C8 C -0.2087(4) 0.3619(3) -0.3056(2) 0.0176(6) Uani 1 1 d . . .
H8 H -0.1911 0.3703 -0.2457 0.021 Uiso 1 1 calc R . .
C9 C -0.2146(4) 0.4728(3) -0.3763(2) 0.0243(7) Uani 1 1 d . . .
H9 H -0.1991 0.5570 -0.3649 0.029 Uiso 1 1 calc R . .
C10 C -0.2428(4) 0.4612(3) -0.4631(2) 0.0240(7) Uani 1 1 d . . .
H10 H -0.2480 0.5375 -0.5108 0.029 Uiso 1 1 calc R . .
C11 C -0.2638(4) 0.3384(3) -0.4809(2) 0.0214(6) Uani 1 1 d . . .
H11 H -0.2839 0.3309 -0.5406 0.026 Uiso 1 1 calc R . .
C12 C -0.2550(4) 0.2267(3) -0.4110(2) 0.0177(6) Uani 1 1 d . . .
H12 H -0.2669 0.1424 -0.4231 0.021 Uiso 1 1 calc R . .
C13 C -0.3953(4) -0.3539(3) -0.1929(2) 0.0186(6) Uani 1 1 d . . .
H13 H -0.4896 -0.3260 -0.2256 0.022 Uiso 1 1 calc R . .
C14 C -0.3809(4) -0.4637(3) -0.1255(2) 0.0216(6) Uani 1 1 d . . .
H14 H -0.4636 -0.5258 -0.1024 0.026 Uiso 1 1 calc R . .
C15 C -0.2193(4) -0.4689(3) -0.0956(2) 0.0222(6) Uani 1 1 d . . .
H15 H -0.1752 -0.5356 -0.0495 0.027 Uiso 1 1 calc R . .
C16 C -0.1396(4) -0.3615(3) -0.1448(2) 0.0202(6) Uani 1 1 d . . .
H16 H -0.0304 -0.3398 -0.1387 0.024 Uiso 1 1 calc R . .
C17 C -0.3805(4) -0.1550(3) -0.4217(2) 0.0216(6) Uani 1 1 d . . .
H17 H -0.4892 -0.1454 -0.3937 0.026 Uiso 1 1 calc R . .
C18 C -0.3398(4) -0.1750(3) -0.5076(2) 0.0231(7) Uani 1 1 d . . .
H18 H -0.4155 -0.1803 -0.5505 0.028 Uiso 1 1 calc R . .
C19 C -0.1636(4) -0.1866(3) -0.5224(2) 0.0216(6) Uani 1 1 d . . .
H19 H -0.1017 -0.2017 -0.5764 0.026 Uiso 1 1 calc R . .
C20 C -0.1009(4) -0.1721(3) -0.4453(2) 0.0184(6) Uani 1 1 d . . .
H20 H 0.0130 -0.1755 -0.4358 0.022 Uiso 1 1 calc R . .
C21 C -0.3669(3) -0.0228(3) -0.2445(2) 0.0156(6) Uani 1 1 d . . .
H21A H -0.4339 -0.0562 -0.1862 0.019 Uiso 1 1 calc R . .
H21B H -0.4391 0.0132 -0.2940 0.019 Uiso 1 1 calc R . .
C22 C 0.1828(4) 0.4305(3) -0.2380(2) 0.0265(7) Uani 1 1 d . . .
H22A H 0.1204 0.3597 -0.2513 0.032 Uiso 1 1 calc R . .
H22B H 0.1202 0.5149 -0.2575 0.032 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'
Cl Cl 0.1484 0.1585 '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'
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
P2 Pt1 P1 73.32(3) . . ?
P2 Pt1 Cl2 170.65(3) . . ?
P1 Pt1 Cl2 97.47(3) . . ?
P2 Pt1 Cl1 98.51(3) . . ?
P1 Pt1 Cl1 171.80(3) . . ?
Cl2 Pt1 Cl1 90.69(2) . . ?
C1 P1 C7 109.15(14) . . ?
C1 P1 C21 107.94(13) . . ?
C7 P1 C21 108.32(14) . . ?
C1 P1 Pt1 118.62(10) . . ?
C7 P1 Pt1 115.48(9) . . ?
C21 P1 Pt1 95.86(9) . . ?
C1 P1 P2 128.53(10) . . ?
C7 P1 P2 119.85(10) . . ?
C21 P1 P2 43.56(9) . . ?
Pt1 P1 P2 52.48(2) . . ?
N1 P2 N2 108.27(13) . . ?
N1 P2 C21 108.39(13) . . ?
N2 P2 C21 106.24(13) . . ?
N1 P2 Pt1 118.17(9) . . ?
N2 P2 Pt1 115.86(9) . . ?
C21 P2 Pt1 98.60(9) . . ?
N1 P2 P1 129.87(9) . . ?
N2 P2 P1 119.06(10) . . ?
C21 P2 P1 44.59(9) . . ?
Pt1 P2 P1 54.20(2) . . ?
C16 N1 C13 108.4(2) . . ?
C16 N1 P2 125.2(2) . . ?
C13 N1 P2 126.2(2) . . ?
C17 N2 C20 108.3(2) . . ?
C17 N2 P2 128.3(2) . . ?
C20 N2 P2 123.1(2) . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 P1 119.8(2) . . ?
C6 C1 P1 119.7(2) . . ?
C1 C2 C3 119.6(3) . . ?
C4 C3 C2 119.7(3) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C6 C1 119.1(3) . . ?
C8 C7 C12 120.0(3) . . ?
C8 C7 P1 120.5(2) . . ?
C12 C7 P1 119.4(2) . . ?
C9 C8 C7 119.7(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C11 120.4(3) . . ?
C10 C11 C12 119.6(3) . . ?
C11 C12 C7 120.0(3) . . ?
C14 C13 N1 107.9(3) . . ?
C13 C14 C15 107.8(3) . . ?
C16 C15 C14 108.1(3) . . ?
C15 C16 N1 107.9(3) . . ?
C18 C17 N2 107.6(3) . . ?
C17 C18 C19 108.4(3) . . ?
C20 C19 C18 107.6(3) . . ?
C19 C20 N2 108.1(3) . . ?
P2 C21 P1 91.85(13) . . ?
Cl3 C22 Cl4 111.51(18) . . ?
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 P2 2.1877(7) . ?
Pt1 P1 2.2372(7) . ?
Pt1 Cl2 2.3445(7) . ?
Pt1 Cl1 2.3667(7) . ?
Cl3 C22 1.766(3) . ?
Cl4 C22 1.769(4) . ?
P1 C1 1.802(3) . ?
P1 C7 1.804(3) . ?
P1 C21 1.856(3) . ?
P1 P2 2.6422(11) . ?
P2 N1 1.681(2) . ?
P2 N2 1.682(3) . ?
P2 C21 1.822(3) . ?
N1 C16 1.394(4) . ?
N1 C13 1.398(4) . ?
N2 C17 1.398(4) . ?
N2 C20 1.401(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.393(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.386(4) . ?
C7 C8 1.392(4) . ?
C7 C12 1.398(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.383(5) . ?
C10 C11 1.390(5) . ?
C11 C12 1.391(4) . ?
C13 C14 1.361(5) . ?
C14 C15 1.427(5) . ?
C15 C16 1.361(4) . ?
C17 C18 1.359(4) . ?
C18 C19 1.430(4) . ?
C19 C20 1.356(4) . ?
