#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:24:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179448 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/45/4334574.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_4334574
loop_
_publ_author_name
'Masayuki Kobayashi'
'Didier Savard'
'Andrew R. Geisheimer'
'Ken Sakai'
'Daniel B. Leznoff'
_publ_contact_author_address
; 
Leznoff, Daniel B.
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
Canada         V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         +1-778-782-3765
_publ_contact_author_name        'Daniel B. Leznoff'
_publ_contact_author_phone       +1-778-782-4887
_publ_section_title
;
 Heterobimetallic Coordination Polymers Based on the [Pt(SCN)4]2- and
 [Pt(SeCN)4]2- Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4842
_journal_page_last               4852
_journal_paper_doi               10.1021/ic302360b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C50 H40 Cu2 N16 O2 Pt2 S8'
_chemical_formula_sum            'C50 H40 Cu2 N16 O2 Pt2 S8'
_chemical_formula_weight         1670.77
_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
_cell_angle_alpha                90
_cell_angle_beta                 116.685(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.597(3)
_cell_length_b                   11.502(2)
_cell_length_c                   16.941(3)
_cell_measurement_reflns_used    6367
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.22
_cell_volume                     2889.6(9)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16579
_diffrn_reflns_theta_full        25.990
_diffrn_reflns_theta_max         27.946
_diffrn_reflns_theta_min         1.427
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.896
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       plate
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.66
_refine_diff_density_min         -1.78
_refine_ls_goodness_of_fit_ref   1.1927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5206
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.002745
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0748
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0628
_reflns_limit_h_max              19
_reflns_limit_h_min              -21
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5412
_reflns_number_total             6670
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0458
_oxford_reflns_number_all        6670
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic302360b_si_002_03.cif
_cod_data_source_block           C50H40Cu2N16O2Pt2S8
_cod_original_cell_volume        2889.7(9)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4334574
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.398142(17) 0.33033(2) 1.044124(18) 0.0237 1.0000 Uani . . .
Cu1 Cu 0.41251(5) 0.11054(8) 0.72791(5) 0.0220 1.0000 Uani . . .
S1 S 0.39976(13) 0.41115(17) 0.91995(13) 0.0305 1.0000 Uani . . .
S2 S 0.40578(15) 0.14232(17) 0.99876(13) 0.0329 1.0000 Uani . . .
S3 S 0.39680(14) 0.2767(2) 1.17551(13) 0.0352 1.0000 Uani . . .
S4 S 0.39523(13) 0.52531(17) 1.08129(16) 0.0353 1.0000 Uani . . .
O11 O 0.0761(12) 0.0649(12) 0.0904(10) 0.0566 0.536(15) Uani D P 1
O12 O 0.0250(13) 0.0644(14) 0.0598(11) 0.0566 0.464(15) Uani D P 2
N1 N 0.4359(4) 0.2407(6) 0.8207(4) 0.0272 1.0000 Uani . . .
N2 N 0.5202(4) 0.0184(6) 1.1516(4) 0.0304 1.0000 Uani . . .
N3 N 0.2725(8) 0.0929(8) 1.1381(6) 0.0726 1.0000 Uani . . .
N4 N 0.2183(5) 0.5667(7) 1.0614(5) 0.0419 1.0000 Uani . . .
N5 N 0.2888(4) 0.0960(5) 0.7235(4) 0.0239 1.0000 Uani . . .
N6 N 0.3319(4) 0.2350(6) 0.6217(4) 0.0280 1.0000 Uani . . .
N7 N 0.5297(4) 0.1348(6) 0.7233(4) 0.0270 1.0000 Uani . . .
N8 N 0.4087(4) -0.0295(6) 0.6506(4) 0.0279 1.0000 Uani . . .
C1 C 0.4215(5) 0.3068(7) 0.8625(5) 0.0250 1.0000 Uani . . .
C2 C 0.4741(5) 0.0722(6) 1.0914(5) 0.0250 1.0000 Uani . . .
C3 C 0.3259(7) 0.1662(8) 1.1521(6) 0.0403 1.0000 Uani . . .
C4 C 0.2895(6) 0.5433(7) 1.0704(5) 0.0311 1.0000 Uani . . .
C5 C 0.2749(5) 0.0336(7) 0.7831(5) 0.0286 1.0000 Uani . . .
C6 C 0.1962(5) 0.0434(7) 0.7939(5) 0.0332 1.0000 Uani . . .
C7 C 0.1316(5) 0.1235(8) 0.7409(6) 0.0338 1.0000 Uani . . .
C8 C 0.1457(5) 0.1875(7) 0.6793(6) 0.0309 1.0000 Uani . . .
C9 C 0.2249(5) 0.1734(6) 0.6705(5) 0.0260 1.0000 Uani . . .
C10 C 0.2459(5) 0.2392(6) 0.6077(5) 0.0252 1.0000 Uani . . .
C11 C 0.1812(6) 0.3056(7) 0.5379(5) 0.0357 1.0000 Uani . . .
C12 C 0.2078(6) 0.3671(8) 0.4850(6) 0.0420 1.0000 Uani . . .
C13 C 0.2979(6) 0.3652(8) 0.5006(6) 0.0408 1.0000 Uani . . .
C14 C 0.3567(6) 0.2953(8) 0.5688(6) 0.0395 1.0000 Uani . . .
C15 C 0.5883(6) 0.2205(8) 0.7651(6) 0.0354 1.0000 Uani . . .
C16 C 0.6682(6) 0.2323(9) 0.7580(6) 0.0436 1.0000 Uani . . .
C17 C 0.6863(6) 0.1528(9) 0.7071(7) 0.0485 1.0000 Uani . . .
C18 C 0.6271(6) 0.0672(8) 0.6647(6) 0.0415 1.0000 Uani . . .
C19 C 0.5481(5) 0.0578(8) 0.6742(5) 0.0321 1.0000 Uani . . .
C20 C 0.4801(5) -0.0338(7) 0.6323(5) 0.0314 1.0000 Uani . . .
C21 C 0.4887(6) -0.1238(8) 0.5809(6) 0.0397 1.0000 Uani . . .
C22 C 0.4224(7) -0.2076(9) 0.5472(6) 0.0482 1.0000 Uani . . .
C23 C 0.3485(7) -0.2018(9) 0.5659(6) 0.0457 1.0000 Uani . . .
C24 C 0.3459(6) -0.1104(8) 0.6180(5) 0.0373 1.0000 Uani . . .
C251 C 0.0711(17) -0.0048(19) 0.1590(12) 0.0544 0.536(15) Uani D P 1
C252 C 0.0627(19) -0.017(2) 0.1319(14) 0.0544 0.464(15) Uani D P 2
H11 H 0.1348 0.0739 0.1044 0.0712 0.536(15) Uiso R P 1
H12 H -0.0084 0.0231 0.0107 0.0692 0.464(15) Uiso R P 2
H51 H 0.3202 -0.0194 0.8195 0.0331 1.0000 Uiso R . .
H61 H 0.1872 -0.0029 0.8358 0.0409 1.0000 Uiso R . .
H71 H 0.0780 0.1341 0.7471 0.0410 1.0000 Uiso R . .
H81 H 0.1013 0.2415 0.6427 0.0360 1.0000 Uiso R . .
H111 H 0.1202 0.3074 0.5280 0.0401 1.0000 Uiso R . .
H121 H 0.1649 0.4115 0.4374 0.0469 1.0000 Uiso R . .
H131 H 0.3180 0.4101 0.4658 0.0499 1.0000 Uiso R . .
H141 H 0.4175 0.2900 0.5783 0.0488 1.0000 Uiso R . .
H151 H 0.5750 0.2742 0.8002 0.0457 1.0000 Uiso R . .
H161 H 0.7092 0.2935 0.7874 0.0548 1.0000 Uiso R . .
H171 H 0.7408 0.1584 0.7019 0.0634 1.0000 Uiso R . .
H181 H 0.6391 0.0136 0.6286 0.0563 1.0000 Uiso R . .
H211 H 0.5397 -0.1272 0.5695 0.0479 1.0000 Uiso R . .
H221 H 0.4268 -0.2686 0.5116 0.0564 1.0000 Uiso R . .
H231 H 0.3019 -0.2584 0.5437 0.0498 1.0000 Uiso R . .
H241 H 0.2959 -0.1057 0.6310 0.0416 1.0000 Uiso R . .
H2511 H 0.1020 0.0343 0.2140 0.0678 0.536(15) Uiso R P 1
H2512 H 0.0989 -0.0779 0.1618 0.0678 0.536(15) Uiso R P 1
H2513 H 0.0100 -0.0166 0.1470 0.0678 0.536(15) Uiso R P 1
H2521 H 0.0970 0.0246 0.1849 0.0678 0.464(15) Uiso R P 2
H2522 H 0.1003 -0.0730 0.1232 0.0678 0.464(15) Uiso R P 2
H2523 H 0.0143 -0.0560 0.1362 0.0678 0.464(15) Uiso R P 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S1 . Pt1 S2 92.79(7) yes
S1 . Pt1 S3 171.71(7) yes
S2 . Pt1 S3 95.48(8) yes
S1 . Pt1 S4 82.49(8) yes
S2 . Pt1 S4 174.99(7) yes
S3 . Pt1 S4 89.22(8) yes
N2 2_657 Cu1 N1 86.7(2) yes
N2 2_657 Cu1 N5 93.3(2) yes
N1 . Cu1 N5 85.9(2) yes
N2 2_657 Cu1 N6 170.7(2) yes
N1 . Cu1 N6 89.3(2) yes
N5 . Cu1 N6 77.9(2) yes
N2 2_657 Cu1 N7 91.7(2) yes
N1 . Cu1 N7 94.2(3) yes
N5 . Cu1 N7 174.9(2) yes
N6 . Cu1 N7 97.0(2) yes
N2 2_657 Cu1 N8 85.8(2) yes
N1 . Cu1 N8 170.8(2) yes
N5 . Cu1 N8 99.8(2) yes
N6 . Cu1 N8 98.9(2) yes
N7 . Cu1 N8 80.6(3) yes
N2 2_657 Cu1 C19 90.4(2) yes
N1 . Cu1 C19 119.3(2) yes
N5 . Cu1 C19 154.7(2) yes
N6 . Cu1 C19 98.9(2) yes
N7 . Cu1 C19 25.2(3) yes
N2 2_657 Cu1 C20 88.4(2) yes
N1 . Cu1 C20 148.7(2) yes
N5 . Cu1 C20 125.2(2) yes
N6 . Cu1 C20 99.3(2) yes
N7 . Cu1 C20 55.0(3) yes
N8 . Cu1 C19 55.4(2) yes
N8 . Cu1 C20 25.6(2) yes
C19 . Cu1 C20 29.8(2) yes
Pt1 . S1 C1 109.5(3) yes
Pt1 . S2 C2 104.7(3) yes
Pt1 . S3 C3 106.6(3) yes
Pt1 . S4 C4 103.5(3) yes
C251 . O11 H11 107.4 no
C252 . O12 H12 107.0 no
Cu1 . N1 C1 159.2(6) yes
Cu1 2_657 N2 C2 168.3(6) yes
Cu1 . N5 C5 122.1(5) yes
Cu1 . N5 C9 116.4(5) yes
C5 . N5 C9 119.8(6) yes
Cu1 . N6 C10 112.0(5) yes
Cu1 . N6 C14 128.6(5) yes
C10 . N6 C14 119.1(7) yes
Cu1 . N7 C15 124.7(5) yes
Cu1 . N7 C19 115.4(5) yes
C15 . N7 C19 119.9(7) yes
Cu1 . N8 C20 113.2(5) yes
Cu1 . N8 C24 127.6(6) yes
C20 . N8 C24 119.2(7) yes
S1 . C1 N1 176.5(7) yes
S2 . C2 N2 175.8(7) yes
S3 . C3 N3 175.1(9) yes
S4 . C4 N4 173.4(7) yes
N5 . C5 C6 122.8(7) yes
N5 . C5 H51 118.6 no
C6 . C5 H51 118.6 no
C5 . C6 C7 117.4(8) yes
C5 . C6 H61 121.3 no
C7 . C6 H61 121.3 no
C6 . C7 C8 119.9(7) yes
C6 . C7 H71 120.1 no
C8 . C7 H71 120.1 no
C7 . C8 C9 120.3(7) yes
C7 . C8 H81 119.8 no
C9 . C8 H81 119.8 no
C8 . C9 N5 119.7(7) yes
C8 . C9 C10 123.9(7) yes
N5 . C9 C10 116.3(6) yes
C9 . C10 N6 115.7(6) yes
C9 . C10 C11 123.1(7) yes
N6 . C10 C11 121.2(7) yes
C10 . C11 C12 118.9(8) yes
C10 . C11 H111 120.6 no
C12 . C11 H111 120.6 no
C11 . C12 C13 120.2(8) yes
C11 . C12 H121 119.9 no
C13 . C12 H121 119.9 no
C12 . C13 C14 117.4(9) yes
C12 . C13 H131 121.3 no
C14 . C13 H131 121.3 no
C13 . C14 N6 123.1(8) yes
C13 . C14 H141 118.4 no
N6 . C14 H141 118.5 no
N7 . C15 C16 121.4(8) yes
N7 . C15 H151 119.3 no
C16 . C15 H151 119.3 no
C15 . C16 C17 118.2(9) yes
C15 . C16 H161 120.9 no
C17 . C16 H161 120.9 no
C16 . C17 C18 120.5(8) yes
C16 . C17 H171 119.8 no
C18 . C17 H171 119.7 no
C17 . C18 C19 119.5(9) yes
C17 . C18 H181 120.3 no
C19 . C18 H181 120.3 no
C18 . C19 N7 120.6(8) yes
C18 . C19 Cu1 160.0(7) yes
N7 . C19 Cu1 39.4(4) yes
C18 . C19 C20 123.8(8) yes
N7 . C19 C20 115.6(7) yes
Cu1 . C19 C20 76.2(4) yes
C19 . C20 N8 115.1(7) yes
C19 . C20 Cu1 74.0(4) yes
N8 . C20 Cu1 41.2(4) yes
C19 . C20 C21 123.9(8) yes
N8 . C20 C21 120.9(8) yes
Cu1 . C20 C21 162.1(7) yes
C20 . C21 C22 119.2(9) yes
C20 . C21 H211 120.4 no
C22 . C21 H211 120.4 no
C21 . C22 C23 119.4(9) yes
C21 . C22 H221 120.3 no
C23 . C22 H221 120.3 no
C22 . C23 C24 117.5(9) yes
C22 . C23 H231 121.2 no
C24 . C23 H231 121.3 no
C23 . C24 N8 123.8(9) yes
C23 . C24 H241 118.1 no
N8 . C24 H241 118.1 no
O11 . C251 H2511 108.9 no
O11 . C251 H2512 109.2 no
H2511 . C251 H2512 109.5 no
O11 . C251 H2513 110.3 no
H2511 . C251 H2513 109.5 no
H2512 . C251 H2513 109.5 no
O12 . C252 H2521 108.5 no
O12 . C252 H2522 111.8 no
H2521 . C252 H2522 109.5 no
O12 . C252 H2523 108.0 no
H2521 . C252 H2523 109.5 no
H2522 . C252 H2523 109.5 no
H12 2_555 H12 O12 126.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 S1 . 2.311(2) yes
Pt1 S2 . 2.318(2) yes
Pt1 S3 . 2.320(2) yes
Pt1 S4 . 2.336(2) yes
Cu1 N2 2_657 2.359(7) yes
Cu1 N1 . 2.078(7) yes
Cu1 N5 . 2.028(6) yes
Cu1 N6 . 2.216(6) yes
Cu1 N7 . 2.000(6) yes
Cu1 N8 . 2.059(7) yes
Cu1 C19 . 2.846(7) yes
Cu1 C20 . 2.875(8) yes
S1 C1 . 1.684(8) yes
S2 C2 . 1.673(8) yes
S3 C3 . 1.655(10) yes
S4 C4 . 1.692(9) yes
O11 C251 . 1.446(9) yes
O11 H11 . 0.900 no
O12 C252 . 1.443(9) yes
O12 H12 . 0.900 no
N1 C1 . 1.134(10) yes
N2 C2 . 1.144(9) yes
N3 C3 . 1.168(12) yes
N4 C4 . 1.154(10) yes
N5 C5 . 1.340(10) yes
N5 C9 . 1.368(9) yes
N6 C10 . 1.337(9) yes
N6 C14 . 1.338(11) yes
N7 C15 . 1.342(11) yes
N7 C19 . 1.342(10) yes
N8 C20 . 1.353(10) yes
N8 C24 . 1.319(11) yes
C5 C6 . 1.403(11) yes
C5 H51 . 0.950 no
C6 C7 . 1.393(12) yes
C6 H61 . 0.950 no
C7 C8 . 1.380(12) yes
C7 H71 . 0.950 no
C8 C9 . 1.397(11) yes
C8 H81 . 0.950 no
C9 C10 . 1.471(11) yes
C10 C11 . 1.412(10) yes
C11 C12 . 1.361(13) yes
C11 H111 . 0.950 no
C12 C13 . 1.397(13) yes
C12 H121 . 0.950 no
C13 C14 . 1.387(12) yes
C13 H131 . 0.950 no
C14 H141 . 0.950 no
C15 C16 . 1.390(11) yes
C15 H151 . 0.950 no
C16 C17 . 1.380(14) yes
C16 H161 . 0.950 no
C17 C18 . 1.348(13) yes
C17 H171 . 0.950 no
C18 C19 . 1.395(11) yes
C18 H181 . 0.950 no
C19 C20 . 1.473(12) yes
C20 C21 . 1.401(12) yes
C21 C22 . 1.379(15) yes
C21 H211 . 0.950 no
C22 C23 . 1.399(15) yes
C22 H221 . 0.950 no
C23 C24 . 1.386(14) yes
C23 H231 . 0.950 no
C24 H241 . 0.950 no
C251 H2511 . 0.950 no
C251 H2512 . 0.950 no
C251 H2513 . 0.950 no
C252 H2521 . 0.950 no
C252 H2522 . 0.950 no
C252 H2523 . 0.950 no
H12 H12 2_555 0.764 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O11 H11 N3 1_554 179 0.90 2.10 3.002(15) yes
O12 H12 O11 2_555 179 0.90 1.87 2.769(15) yes
O12 H12 O12 2_555 156 0.90 1.49 2.340(15) yes
O12 H12 C251 2_555 147 0.90 2.59 3.383(15) yes
O12 H12 C252 2_555 145 0.90 2.17 2.952(15) yes
C5 H51 N2 2_657 126 0.95 2.47 3.126(15) yes
C14 H141 O12 4_555 133 0.95 2.57 3.288(15) yes
C18 H181 N4 4_554 156 0.95 2.28 3.178(15) yes
C22 H221 O11 3_545 175 0.95 2.57 3.513(15) yes
C22 H221 O12 3_545 168 0.95 2.58 3.515(15) yes
