#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:40 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180196 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/92/7109292.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_7109292
loop_
_publ_author_name
'Maria Angeles Medrano'
'Amparo Alvarez-Valdes'
'Josefina Perles'
'Julio Lloret-Fillol'
'Sandra Munoz-Galvan'
'Amancio Carnero'
'Carmen Navarro-Ranninger'
'Adoracion G. Quiroga'
_publ_section_title
;
 Oxidation of anticancer Pt(II) complexes with monodentate phosphane
 ligands: towards stable but active Pt(IV) prodrugs
;
_journal_name_full               Chem.Commun.
_journal_page_first              4806
_journal_paper_doi               10.1039/c3cc38416k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C21 H22 Cl4 N P Pt'
_chemical_formula_weight         656.26
_chemical_name_common            MM43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                72.771(5)
_cell_angle_beta                 75.680(4)
_cell_angle_gamma                71.733(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0349(8)
_cell_length_b                   9.8658(9)
_cell_length_c                   14.1981(13)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.5246
_cell_measurement_theta_min      2.6223
_cell_volume                     1131.09(18)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30087
_diffrn_reflns_theta_full        26.83
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    6.754
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.366
_refine_diff_density_min         -3.017
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.8847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                4337
_reflns_number_total             4662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc38416k.txt
_cod_data_source_block           00540
_cod_database_code               7109292
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.2722(7) 0.5516(6) 0.1916(5) 0.0189(12) Uani d . 1
C C2 0.3152(7) 0.6049(7) 0.2587(5) 0.0228(13) Uani d . 1
H H2 0.3389 0.5421 0.3212 0.027 Uiso calc R 1
C C3 0.3232(7) 0.7501(7) 0.2342(5) 0.0258(14) Uani d . 1
H H3 0.3518 0.7865 0.2801 0.031 Uiso calc R 1
C C4 0.2896(8) 0.8421(7) 0.1423(6) 0.0293(15) Uani d . 1
H H4 0.2949 0.9413 0.1257 0.035 Uiso calc R 1
C C5 0.2488(9) 0.7893(8) 0.0755(6) 0.0336(17) Uani d . 1
H H5 0.227 0.852 0.0126 0.04 Uiso calc R 1
C C6 0.2391(8) 0.6439(8) 0.0995(6) 0.0274(15) Uani d . 1
H H6 0.2101 0.6082 0.0533 0.033 Uiso calc R 1
C C7 0.2157(7) 0.3221(7) 0.1228(4) 0.0189(12) Uani d . 1
C C8 0.3218(7) 0.3406(8) 0.0323(5) 0.0271(14) Uani d . 1
H H8 0.4077 0.3804 0.0262 0.033 Uiso calc R 1
C C9 0.3013(9) 0.3008(9) -0.0479(5) 0.0375(19) Uani d . 1
H H9 0.3718 0.3159 -0.1097 0.045 Uiso calc R 1
C C10 0.1810(10) 0.2401(9) -0.0394(5) 0.0351(18) Uani d . 1
H H10 0.1683 0.2134 -0.0954 0.042 Uiso calc R 1
C C11 0.0783(9) 0.2171(8) 0.0489(5) 0.0294(15) Uani d . 1
H H11 -0.0037 0.1726 0.0544 0.035 Uiso calc R 1
C C12 0.0936(8) 0.2587(7) 0.1306(5) 0.0227(13) Uani d . 1
H H12 0.0213 0.2441 0.1916 0.027 Uiso calc R 1
C C13 0.0584(7) 0.3883(7) 0.3141(5) 0.0181(12) Uani d . 1
C C14 -0.0766(7) 0.4687(7) 0.2715(5) 0.0232(13) Uani d . 1
H H14 -0.0667 0.5082 0.2013 0.028 Uiso calc R 1
C C15 -0.2262(7) 0.4914(8) 0.3319(6) 0.0308(15) Uani d . 1
H H15 -0.3178 0.5451 0.3027 0.037 Uiso calc R 1
C C16 -0.2395(7) 0.4353(8) 0.4340(5) 0.0255(14) Uani d . 1
H H16 -0.3409 0.4495 0.475 0.031 Uiso calc R 1
C C17 -0.1072(8) 0.3590(9) 0.4771(6) 0.0324(17) Uani d . 1
H H17 -0.1179 0.3229 0.5477 0.039 Uiso calc R 1
C C18 0.0423(7) 0.3343(8) 0.4180(5) 0.0248(14) Uani d . 1
H H18 0.1331 0.2809 0.4481 0.03 Uiso calc R 1
Cl Cl1 0.42799(18) 0.28238(18) 0.43311(12) 0.0219(3) Uani d . 1
Cl Cl2 0.30493(19) 0.02570(18) 0.38846(11) 0.0214(3) Uani d . 1
Cl Cl3 0.52464(19) 0.05843(17) 0.17163(11) 0.0221(3) Uani d . 1
Cl Cl4 0.63043(18) 0.32755(17) 0.19970(12) 0.0220(3) Uani d . 1
N N1 0.6499(6) 0.0171(6) 0.3631(4) 0.0231(12) Uani d . 1
P P1 0.24809(18) 0.36460(18) 0.23069(12) 0.0158(3) Uani d . 1
Pt Pt1 0.46177(2) 0.18404(2) 0.29639(13) 0.01436(12) Uani d . 1
C C20 0.8631(9) -0.1786(8) 0.3012(5) 0.0281(15) Uani d . 1
H H20A 0.8604 -0.2408 0.3694 0.042 Uiso calc R 1
H H20B 0.9703 -0.2028 0.2631 0.042 Uiso calc R 1
H H20C 0.7891 -0.1959 0.2686 0.042 Uiso calc R 1
C C19 0.8157(8) -0.0186(8) 0.3049(5) 0.0226(14) Uani d . 1
H H19 0.8157 0.0433 0.235 0.027 Uiso calc R 1
C C21 0.9257(8) 0.0194(8) 0.3520(5) 0.0289(15) Uani d . 1
H H21A 0.8852 0.1222 0.3564 0.043 Uiso calc R 1
H H21B 1.0312 0.005 0.3108 0.043 Uiso calc R 1
H H21C 0.9319 -0.0446 0.4192 0.043 Uiso calc R 1
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'
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
C6 C1 C2 119.7(6)
C6 C1 P1 121.6(5)
C2 C1 P1 118.5(5)
C3 C2 C1 120.0(6)
C2 C3 C4 120.1(6)
C5 C4 C3 120.0(6)
C4 C5 C6 120.5(7)
C1 C6 C5 119.7(7)
C12 C7 C8 118.8(6)
C12 C7 P1 120.8(5)
C8 C7 P1 120.1(5)
C9 C8 C7 119.9(7)
C10 C9 C8 120.6(7)
C9 C10 C11 120.7(7)
C10 C11 C12 120.1(7)
C11 C12 C7 119.8(6)
C14 C13 C18 119.1(6)
C14 C13 P1 117.6(5)
C18 C13 P1 123.2(5)
C13 C14 C15 120.4(6)
C16 C15 C14 119.5(6)
C17 C16 C15 120.7(6)
C16 C17 C18 120.5(7)
C17 C18 C13 119.8(6)
C19 N1 Pt1 121.4(4)
C7 P1 C13 105.8(3)
C7 P1 C1 107.4(3)
C13 P1 C1 101.6(3)
C7 P1 Pt1 109.8(2)
C13 P1 Pt1 116.6(2)
C1 P1 Pt1 114.8(2)
N1 Pt1 Cl3 86.76(16)
N1 Pt1 Cl4 92.61(16)
Cl3 Pt1 Cl4 88.90(6)
N1 Pt1 Cl2 84.92(16)
Cl3 Pt1 Cl2 87.53(6)
Cl4 Pt1 Cl2 175.76(5)
N1 Pt1 Cl1 84.67(16)
Cl3 Pt1 Cl1 171.42(5)
Cl4 Pt1 Cl1 91.84(6)
Cl2 Pt1 Cl1 91.36(6)
N1 Pt1 P1 177.32(14)
Cl3 Pt1 P1 94.88(6)
Cl4 Pt1 P1 89.55(6)
Cl2 Pt1 P1 93.02(6)
Cl1 Pt1 P1 93.67(6)
N1 C19 C21 109.3(6)
N1 C19 C20 108.8(6)
C21 C19 C20 113.3(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C6 1.394(9)
C1 C2 1.395(9)
C1 P1 1.829(6)
C2 C3 1.391(9)
C3 C4 1.393(10)
C4 C5 1.375(11)
C5 C6 1.398(11)
C7 C12 1.397(9)
C7 C8 1.402(8)
C7 P1 1.813(6)
C8 C9 1.377(10)
C9 C10 1.363(13)
C10 C11 1.368(11)
C11 C12 1.389(9)
C13 C14 1.399(9)
C13 C18 1.399(9)
C13 P1 1.818(6)
C14 C15 1.401(9)
C15 C16 1.380(10)
C16 C17 1.376(10)
C17 C18 1.394(9)
Cl1 Pt1 2.3322(15)
Cl2 Pt1 2.3278(15)
Cl3 Pt1 2.3146(15)
Cl4 Pt1 2.3190(15)
N1 C19 1.509(8)
N1 Pt1 2.148(5)
P1 Pt1 2.3497(16)
C20 C19 1.515(10)
C19 C21 1.511(10)
