#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:37:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179799 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009504.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_7009504
loop_
_publ_author_name
'Burrows, Andrew D.'
'Mahon, Mary F.'
'Palmer, Mark T.'
_publ_section_title
;
 Ether functionalised aminophosphines: synthesis and co-ordination
 chemistry of palladium(II) and platinum(II) complexes †
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1669
_journal_paper_doi               10.1039/b001436m
_journal_year                    2000
_chemical_formula_sum            'C30 H36 Br N3 O4 P2 Pt'
_chemical_formula_weight         839.56
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.576(2)
_cell_length_b                   24.119(5)
_cell_length_c                   14.306(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3190.2(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5596
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    5.790
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.234
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.129
_refine_ls_restrained_S_obs      1.184
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_obs          0.0325
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0569P)²+3.1962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0949
_refine_ls_wR_factor_obs         0.0887
_reflns_number_observed          4518
_reflns_number_total             5596
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001436m.txt
_cod_data_source_block           Complex14
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+3.1962P] 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^)+(0.0569P)^2^+3.1962P] 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        3190.2(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7009504
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.20889(2) 0.129670(9) 0.216519(14) 0.03068(11) Uani 1 d . .
Br1 Br 0.45094(7) 0.08451(3) 0.25843(5) 0.0544(2) Uani 1 d . .
P1 P -0.0065(2) 0.17298(6) 0.16619(10) 0.0334(3) Uani 1 d . .
P2 P 0.1421(2) 0.08083(6) 0.33335(10) 0.0341(3) Uani 1 d . .
N1 N -0.1413(5) 0.1283(2) 0.1520(4) 0.0412(12) Uani 1 d D .
H1A H -0.0948(63) 0.0923(16) 0.1592(45) 0.048(18) Uiso 1 d D .
N2 N 0.2868(6) 0.0649(2) 0.4220(4) 0.0464(13) Uani 1 d D .
H2A H 0.3664(58) 0.0508(30) 0.3984(50) 0.074(23) Uiso 1 d D .
N3 N 0.2894(6) 0.1692(3) 0.1064(3) 0.054(2) Uani 1 d D .
O1 O 0.2751(7) 0.1409(3) 0.0335(4) 0.094(2) Uani 1 d D .
O2 O 0.3430(6) 0.2152(3) 0.1261(5) 0.103(3) Uani 1 d D .
O3 O -0.2943(6) 0.0724(2) -0.0215(4) 0.0699(15) Uani 1 d . .
O4 O 0.5309(6) 0.0618(3) 0.5792(4) 0.074(2) Uani 1 d . .
C1 C -0.0315(6) 0.2278(2) 0.2460(4) 0.0382(13) Uani 1 d . .
C2 C -0.1620(7) 0.2354(3) 0.2701(5) 0.056(2) Uani 1 d . .
H2 H -0.2387(7) 0.2111(3) 0.2472(5) 0.067 Uiso 1 calc R .
C3 C -0.1760(8) 0.2801(3) 0.3290(7) 0.071(2) Uani 1 d . .
H3 H -0.2625(8) 0.2852(3) 0.3460(7) 0.085 Uiso 1 calc R .
C4 C -0.0646(9) 0.3162(3) 0.3621(6) 0.070(2) Uani 1 d . .
H4 H -0.0764(9) 0.3463(3) 0.4000(6) 0.084 Uiso 1 calc R .
C5 C 0.0648(8) 0.3081(3) 0.3397(5) 0.057(2) Uani 1 d . .
H5 H 0.1414(8) 0.3324(3) 0.3632(5) 0.068 Uiso 1 calc R .
C6 C 0.0810(7) 0.2639(3) 0.2821(5) 0.048(2) Uani 1 d . .
H6 H 0.1691(7) 0.2584(3) 0.2676(5) 0.057 Uiso 1 calc R .
C7 C -0.0301(6) 0.2071(2) 0.0501(4) 0.0382(13) Uani 1 d . .
C8 C -0.0456(7) 0.1754(3) -0.0321(4) 0.048(2) Uani 1 d . .
H8 H -0.0515(7) 0.1370(3) -0.0281(4) 0.057 Uiso 1 calc R .
C9 C -0.0525(7) 0.2000(3) -0.1206(5) 0.057(2) Uani 1 d . .
H9 H -0.0629(7) 0.1782(3) -0.1756(5) 0.069 Uiso 1 calc R .
C10 C -0.0441(7) 0.2568(4) -0.1272(6) 0.062(2) Uani 1 d . .
H10 H -0.0465(7) 0.2733(4) -0.1864(6) 0.074 Uiso 1 calc R .
C11 C -0.0320(7) 0.2891(3) -0.0463(6) 0.059(2) Uani 1 d . .
H11 H -0.0295(7) 0.3275(3) -0.0516(6) 0.071 Uiso 1 calc R .
C12 C -0.0237(7) 0.2654(3) 0.0417(5) 0.0465(15) Uani 1 d . .
H12 H -0.0138(7) 0.2876(3) 0.0962(5) 0.056 Uiso 1 calc R .
C13 C -0.2941(7) 0.1369(3) 0.1007(5) 0.048(2) Uani 1 d . .
H13A H -0.3011(7) 0.1658(3) 0.0524(5) 0.058 Uiso 1 calc R .
H13B H -0.3469(7) 0.1491(3) 0.1463(5) 0.058 Uiso 1 calc R .
C14 C -0.3599(7) 0.0853(3) 0.0528(5) 0.054(2) Uani 1 d . .
H14A H -0.3452(7) 0.0553(3) 0.0995(5) 0.064 Uiso 1 calc R .
H14B H -0.4631(7) 0.0904(3) 0.0262(5) 0.064 Uiso 1 calc R .
C15 C -0.3510(11) 0.0244(4) -0.0724(7) 0.093(3) Uani 1 d . .
H15A H -0.2917(46) 0.0138(18) -0.1141(40) 0.139 Uiso 1 calc R .
H15B H -0.4476(30) 0.0316(9) -0.1106(41) 0.139 Uiso 1 calc R .
H15C H -0.3525(74) -0.0050(9) -0.0274(7) 0.139 Uiso 1 calc R .
C16 C 0.0277(7) 0.1147(2) 0.3993(4) 0.0389(13) Uani 1 d . .
C17 C 0.0872(7) 0.1579(3) 0.4606(4) 0.0428(14) Uani 1 d . .
H17 H 0.1831(7) 0.1678(3) 0.4669(4) 0.051 Uiso 1 calc R .
C18 C 0.0083(8) 0.1864(3) 0.5122(5) 0.058(2) Uani 1 d . .
H18 H 0.0494(8) 0.2158(3) 0.5521(5) 0.070 Uiso 1 calc R .
C19 C -0.1332(8) 0.1709(3) 0.5041(6) 0.065(2) Uani 1 d . .
H19 H -0.1871(8) 0.1895(3) 0.5397(6) 0.078 Uiso 1 calc R .
C20 C -0.1953(8) 0.1279(3) 0.4437(6) 0.060(2) Uani 1 d . .
H20 H -0.2907(8) 0.1178(3) 0.4387(6) 0.072 Uiso 1 calc R .
C21 C -0.1170(6) 0.1002(3) 0.3911(4) 0.0438(14) Uani 1 d . .
H21 H -0.1597(6) 0.0716(3) 0.3497(4) 0.053 Uiso 1 calc R .
C22 C 0.0454(6) 0.0184(2) 0.2813(5) 0.0418(14) Uani 1 d . .
C23 C 0.0259(8) 0.0074(3) 0.1823(5) 0.054(2) Uani 1 d . .
H23 H 0.0644(8) 0.0318(3) 0.1453(5) 0.065 Uiso 1 calc R .
C24 C -0.0489(10) -0.0387(3) 0.1385(6) 0.074(2) Uani 1 d . .
H24 H -0.0635(10) -0.0445(3) 0.0724(6) 0.089 Uiso 1 calc R .
C25 C -0.1011(9) -0.0756(3) 0.1931(8) 0.080(3) Uani 1 d . .
H25 H -0.1529(9) -0.1065(3) 0.1642(8) 0.096 Uiso 1 calc R .
C26 C -0.0769(9) -0.0671(3) 0.2909(7) 0.075(2) Uani 1 d . .
H26 H -0.1096(9) -0.0933(3) 0.3280(7) 0.089 Uiso 1 calc R .
C27 C -0.0048(8) -0.0203(3) 0.3359(6) 0.060(2) Uani 1 d . .
H27 H 0.0096(8) -0.0152(3) 0.4021(6) 0.072 Uiso 1 calc R .
C28 C 0.2878(8) 0.0375(3) 0.5143(5) 0.053(2) Uani 1 d . .
H28A H 0.3116(8) -0.0014(3) 0.5107(5) 0.064 Uiso 1 calc R .
H28B H 0.1921(8) 0.0398(3) 0.5251(5) 0.064 Uiso 1 calc R .
C29 C 0.3941(8) 0.0636(4) 0.5967(5) 0.066(2) Uani 1 d . .
H29A H 0.3668(8) 0.1018(4) 0.6040(5) 0.079 Uiso 1 calc R .
H29B H 0.3957(8) 0.0440(4) 0.6561(5) 0.079 Uiso 1 calc R .
C30 C 0.6425(9) 0.0847(4) 0.6546(6) 0.082(3) Uani 1 d . .
H30A H 0.7329(16) 0.0821(26) 0.6376(23) 0.124 Uiso 1 calc R .
H30B H 0.6490(50) 0.0645(18) 0.7134(13) 0.124 Uiso 1 calc R .
H30C H 0.6213(38) 0.1229(9) 0.6639(34) 0.124 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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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
N3 Pt1 P1 91.91(12) . . ?
N3 Pt1 P2 173.86(13) . . ?
P1 Pt1 P2 93.78(5) . . ?
N3 Pt1 Br1 83.19(12) . . ?
P1 Pt1 Br1 174.96(4) . . ?
P2 Pt1 Br1 91.07(4) . . ?
N1 P1 C1 109.2(3) . . ?
N1 P1 C7 106.0(3) . . ?
C1 P1 C7 103.9(3) . . ?
N1 P1 Pt1 110.9(2) . . ?
C1 P1 Pt1 113.5(2) . . ?
C7 P1 Pt1 112.8(2) . . ?
N2 P2 C16 101.8(3) . . ?
N2 P2 C22 110.8(3) . . ?
C16 P2 C22 105.8(3) . . ?
N2 P2 Pt1 110.1(2) . . ?
C16 P2 Pt1 118.2(2) . . ?
C22 P2 Pt1 109.8(2) . . ?
C13 N1 P1 127.8(4) . . ?
C28 N2 P2 126.6(4) . . ?
O1 N3 O2 130.4(7) . . ?
O1 N3 Pt1 113.3(5) . . ?
O2 N3 Pt1 116.3(4) . . ?
C15 O3 C14 112.9(6) . . ?
C29 O4 C30 114.1(6) . . ?
C6 C1 C2 119.3(6) . . ?
C6 C1 P1 118.8(4) . . ?
C2 C1 P1 121.9(5) . . ?
C1 C2 C3 119.0(7) . . ?
C4 C3 C2 120.9(7) . . ?
C3 C4 C5 120.0(7) . . ?
C4 C5 C6 119.8(7) . . ?
C1 C6 C5 120.9(6) . . ?
C8 C7 C12 118.5(6) . . ?
C8 C7 P1 119.2(5) . . ?
C12 C7 P1 122.1(5) . . ?
C7 C8 C9 120.6(6) . . ?
C10 C9 C8 120.1(7) . . ?
C11 C10 C9 120.0(7) . . ?
C12 C11 C10 120.6(7) . . ?
C11 C12 C7 120.1(7) . . ?
N1 C13 C14 111.1(6) . . ?
O3 C14 C13 108.4(5) . . ?
C17 C16 C21 118.4(5) . . ?
C17 C16 P2 117.6(5) . . ?
C21 C16 P2 124.1(5) . . ?
C18 C17 C16 121.6(6) . . ?
C17 C18 C19 119.1(7) . . ?
C18 C19 C20 120.6(6) . . ?
C21 C20 C19 120.2(7) . . ?
C20 C21 C16 120.2(6) . . ?
C27 C22 C23 117.8(6) . . ?
C27 C22 P2 122.9(5) . . ?
C23 C22 P2 119.2(5) . . ?
C24 C23 C22 121.8(7) . . ?
C25 C24 C23 119.3(8) . . ?
C24 C25 C26 119.9(8) . . ?
C25 C26 C27 121.6(8) . . ?
C22 C27 C26 119.5(7) . . ?
N2 C28 C29 111.4(6) . . ?
O4 C29 C28 109.0(6) . . ?
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 N3 2.150(6) . ?
Pt1 P1 2.2564(15) . ?
Pt1 P2 2.2684(14) . ?
Pt1 Br1 2.4889(8) . ?
P1 N1 1.653(5) . ?
P1 C1 1.803(6) . ?
P1 C7 1.814(6) . ?
P2 N2 1.661(5) . ?
P2 C16 1.816(6) . ?
P2 C22 1.822(6) . ?
N1 C13 1.471(8) . ?
N2 C28 1.475(8) . ?
N3 O1 1.2235(14) . ?
N3 O2 1.2246(10) . ?
O3 C15 1.399(9) . ?
O3 C14 1.403(8) . ?
O4 C29 1.396(8) . ?
O4 C30 1.418(10) . ?
C1 C6 1.376(9) . ?
C1 C2 1.392(8) . ?
C2 C3 1.395(10) . ?
C3 C4 1.363(11) . ?
C4 C5 1.373(10) . ?
C5 C6 1.381(9) . ?
C7 C8 1.380(9) . ?
C7 C12 1.413(8) . ?
C8 C9 1.384(9) . ?
C9 C10 1.376(11) . ?
C10 C11 1.376(11) . ?
C11 C12 1.367(9) . ?
C13 C14 1.480(9) . ?
C16 C17 1.386(8) . ?
C16 C21 1.404(8) . ?
C17 C18 1.371(9) . ?
C18 C19 1.381(10) . ?
C19 C20 1.381(10) . ?
C20 C21 1.368(9) . ?
C22 C27 1.381(9) . ?
C22 C23 1.405(9) . ?
C23 C24 1.382(10) . ?
C24 C25 1.362(12) . ?
C25 C26 1.372(13) . ?
C26 C27 1.390(11) . ?
C28 C29 1.483(10) . ?
