#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313015.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_4313015
loop_
_publ_author_name
'Rita Song'
'Kwan Mook Kim'
'Youn Soo Sohn'
_publ_section_title
;
 New Heterometallic Coordination Polymers Self-Assembled from Copper(II)
 Nitrate and (Diamine)PtII(pyridinecarboxylates)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              821
_journal_page_last               826
_journal_paper_doi               10.1021/ic0204777
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C14 H22 Cu N6 O13 Pt'
_chemical_formula_weight         741.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.401(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4972(18)
_cell_length_b                   13.700(3)
_cell_length_c                   15.442(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2560.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.553
_diffrn_measured_fraction_theta_max 0.553
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2202
_diffrn_reflns_theta_full        23.47
_diffrn_reflns_theta_max         23.47
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    6.357
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1436
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          1.270
_refine_ls_shift/su_mean         0.111
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                1962
_reflns_number_total             2087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0204777_2.cif
_cod_data_source_block           cu
_cod_original_cell_volume        2560.8(7)
_cod_database_code               4313015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Pt Pt 0.71136(8) 0.47417(7) 0.57307(6) 0.0330(3) Uani 1 1 d . . .
Cu Cu 0.5549(2) 0.43918(17) 1.06256(16) 0.0317(7) Uani 1 1 d . . .
N1 N 0.7447(17) 0.4343(13) 0.7015(12) 0.039(5) Uani 1 1 d . . .
N2 N 0.7530(18) 0.6134(12) 0.6125(13) 0.041(5) Uani 1 1 d . . .
N3 N 0.6773(18) 0.5022(12) 0.4402(11) 0.048(6) Uani 1 1 d . . .
H3A H 0.6475 0.5620 0.4287 0.057 Uiso 1 1 calc R . .
H3B H 0.7398 0.5000 0.4211 0.057 Uiso 1 1 calc R . .
N4 N 0.6670(17) 0.3363(12) 0.5325(11) 0.041(5) Uani 1 1 d . . .
H4A H 0.7247 0.2959 0.5519 0.049 Uiso 1 1 calc R . .
H4B H 0.6116 0.3164 0.5560 0.049 Uiso 1 1 calc R . .
O1 O 0.5526(13) 0.5185(11) 0.8714(9) 0.044(4) Uani 1 1 d . . .
O2 O 0.6423(16) 0.4174(12) 0.9755(10) 0.055(5) Uani 1 1 d . . .
O3 O 0.6452(15) 0.9461(9) 0.6047(11) 0.050(5) Uani 1 1 d . . .
O4 O 0.5530(15) 0.8410(11) 0.5037(11) 0.047(4) Uani 1 1 d . . .
O5 O 0.6477(14) 0.3385(12) 1.1594(10) 0.049(4) Uani 1 1 d . . .
C1 C 0.6825(19) 0.4567(14) 0.7551(13) 0.031(5) Uani 1 1 d . . .
H1 H 0.6199 0.4943 0.7320 0.037 Uiso 1 1 calc R . .
C2 C 0.703(2) 0.4286(15) 0.8438(13) 0.037(6) Uani 1 1 d . . .
C3 C 0.793(2) 0.3694(17) 0.8776(15) 0.049(7) Uani 1 1 d . . .
H3 H 0.8074 0.3472 0.9363 0.059 Uiso 1 1 calc R . .
C4 C 0.859(2) 0.3440(19) 0.8236(16) 0.060(8) Uani 1 1 d . . .
H4 H 0.9221 0.3064 0.8449 0.072 Uiso 1 1 calc R . .
C5 C 0.830(2) 0.3761(17) 0.7359(14) 0.047(7) Uani 1 1 d . . .
H5 H 0.8729 0.3554 0.6982 0.056 Uiso 1 1 calc R . .
C6 C 0.624(2) 0.4601(16) 0.8998(16) 0.041(6) Uani 1 1 d . . .
C7 C 0.6856(18) 0.6895(15) 0.5794(13) 0.034(6) Uani 1 1 d . . .
H7 H 0.6234 0.6773 0.5333 0.041 Uiso 1 1 calc R . .
C8 C 0.7042(18) 0.7824(14) 0.6101(13) 0.025(5) Uani 1 1 d . . .
C9 C 0.793(2) 0.8013(16) 0.6745(16) 0.052(7) Uani 1 1 d . . .
H9 H 0.8072 0.8644 0.6963 0.062 Uiso 1 1 calc R . .
C10 C 0.865(2) 0.7250(17) 0.7097(16) 0.051(7) Uani 1 1 d . . .
H10 H 0.9266 0.7370 0.7560 0.061 Uiso 1 1 calc R . .
C11 C 0.8441(19) 0.6339(19) 0.6767(16) 0.049(7) Uani 1 1 d . . .
H11 H 0.8942 0.5843 0.6990 0.058 Uiso 1 1 calc R . .
C12 C 0.629(2) 0.8619(15) 0.5721(14) 0.032(5) Uani 1 1 d . . .
C13 C 0.595(4) 0.4234(19) 0.3913(19) 0.098(14) Uani 1 1 d . . .
H13A H 0.5206 0.4382 0.3966 0.118 Uiso 1 1 calc R . .
H13B H 0.5938 0.4214 0.3283 0.118 Uiso 1 1 calc R . .
C14 C 0.630(3) 0.3328(17) 0.4322(14) 0.062(9) Uani 1 1 d . . .
H14A H 0.6909 0.3089 0.4093 0.075 Uiso 1 1 calc R . .
H14B H 0.5701 0.2862 0.4151 0.075 Uiso 1 1 calc R . .
N5 N 0.446(3) 0.1958(16) 0.1895(16) 0.066(7) Uani 1 1 d . . .
O6 O 0.4879(17) 0.1551(12) 0.1308(12) 0.063(5) Uani 1 1 d . . .
O7 O 0.499(3) 0.2530(15) 0.2415(14) 0.104(9) Uani 1 1 d . . .
O8 O 0.348(3) 0.179(3) 0.189(3) 0.23(2) Uani 1 1 d . . .
N6 N 1.133(7) -0.063(5) 0.204(5) 0.23(3) Uani 1 1 d U . .
O9 O 1.055(4) 0.019(3) 0.181(3) 0.208(15) Uani 1 1 d U . .
O10 O 1.200(7) -0.075(5) 0.190(5) 0.32(4) Uani 1 1 d U . .
O11 O 1.112(4) -0.079(3) 0.289(4) 0.253(19) Uani 1 1 d U . .
OW1 O 0.893(2) 0.262(2) 0.0804(18) 0.150(10) Uani 1 1 d U . .
OW2 O 0.124(6) 0.371(4) 0.046(4) 0.089(17) Uani 0.33 1 d PU . .
OW3 O 0.075(6) 0.293(5) 0.023(4) 0.091(18) Uani 0.34 1 d PU . .
OW4 O 1.087(6) 0.094(5) 0.048(5) 0.11(3) Uani 0.33 1 d P . .
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'
Cu Cu 0.3201 1.2651 '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'
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
N1 Pt N4 91.5(7) . . ?
N1 Pt N2 89.1(7) . . ?
N4 Pt N2 178.9(9) . . ?
N1 Pt N3 175.0(7) . . ?
N4 Pt N3 83.7(7) . . ?
N2 Pt N3 95.7(7) . . ?
O3 Cu O2 88.7(7) 4_576 . ?
O3 Cu O1 90.1(7) 4_576 3_667 ?
O2 Cu O1 166.7(7) . 3_667 ?
O3 Cu O4 167.1(7) 4_576 2_646 ?
O2 Cu O4 88.1(7) . 2_646 ?
O1 Cu O4 90.2(7) 3_667 2_646 ?
O3 Cu O5 96.8(7) 4_576 . ?
O2 Cu O5 94.8(7) . . ?
O1 Cu O5 98.6(6) 3_667 . ?
O4 Cu O5 95.9(6) 2_646 . ?
O3 Cu Cu 83.6(5) 4_576 3_667 ?
O2 Cu Cu 82.6(5) . 3_667 ?
O1 Cu Cu 84.0(5) 3_667 3_667 ?
O4 Cu Cu 83.6(5) 2_646 3_667 ?
O5 Cu Cu 177.4(5) . 3_667 ?
C1 N1 C5 115.6(19) . . ?
C1 N1 Pt 123.7(16) . . ?
C5 N1 Pt 120.6(15) . . ?
C11 N2 C7 117(2) . . ?
C11 N2 Pt 121.7(16) . . ?
C7 N2 Pt 121.3(17) . . ?
C13 N3 Pt 107.9(13) . . ?
C14 N4 Pt 109.9(13) . . ?
C6 O1 Cu 123.4(14) . 3_667 ?
C6 O2 Cu 123.8(16) . . ?
C12 O3 Cu 125.8(16) . 4_575 ?
C12 O4 Cu 123.2(14) . 2_656 ?
N1 C1 C2 125(2) . . ?
C3 C2 C1 118(2) . . ?
C3 C2 C6 122(2) . . ?
C1 C2 C6 120(2) . . ?
C2 C3 C4 119(2) . . ?
C3 C4 C5 118(2) . . ?
N1 C5 C4 125(2) . . ?
O1 C6 O2 126(2) . . ?
O1 C6 C2 121(2) . . ?
O2 C6 C2 113(2) . . ?
N2 C7 C8 124(2) . . ?
C9 C8 C7 119(2) . . ?
C9 C8 C12 119.5(19) . . ?
C7 C8 C12 121.4(19) . . ?
C8 C9 C10 119(2) . . ?
C11 C10 C9 120(3) . . ?
N2 C11 C10 121(2) . . ?
O3 C12 O4 124(2) . . ?
O3 C12 C8 120(2) . . ?
O4 C12 C8 116.2(18) . . ?
C14 C13 N3 107(3) . . ?
C13 C14 N4 114(2) . . ?
O7 N5 O8 120(3) . . ?
O7 N5 O6 120(3) . . ?
O8 N5 O6 119(3) . . ?
O10 N6 O11 125(10) . . ?
O10 N6 O9 132(10) . . ?
O11 N6 O9 94(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
Pt N1 1.999(18) . ?
Pt N4 2.023(18) . ?
Pt N2 2.030(18) . ?
Pt N3 2.026(16) . ?
Cu O3 1.950(15) 4_576 ?
Cu O2 1.953(15) . ?
Cu O1 1.965(13) 3_667 ?
Cu O4 1.997(16) 2_646 ?
Cu O5 2.149(16) . ?
Cu Cu 2.660(5) 3_667 ?
N1 C1 1.31(2) . ?
N1 C5 1.33(3) . ?
N2 C11 1.34(3) . ?
N2 C7 1.36(3) . ?
N3 C13 1.55(4) . ?
N4 C14 1.50(3) . ?
O1 C6 1.20(3) . ?
O1 Cu 1.965(13) 3_667 ?
O2 C6 1.28(3) . ?
O3 C12 1.26(2) . ?
O3 Cu 1.950(15) 4_575 ?
O4 C12 1.27(3) . ?
O4 Cu 1.997(16) 2_656 ?
C1 C2 1.38(3) . ?
C2 C3 1.38(3) . ?
C2 C6 1.53(3) . ?
C3 C4 1.36(3) . ?
C4 C5 1.38(3) . ?
C7 C8 1.36(3) . ?
C8 C9 1.32(3) . ?
C8 C12 1.46(3) . ?
C9 C10 1.40(3) . ?
C10 C11 1.35(3) . ?
C13 C14 1.41(3) . ?
N5 O7 1.20(3) . ?
N5 O8 1.25(4) . ?
N5 O6 1.28(3) . ?
N6 O10 0.93(9) . ?
N6 O11 1.42(7) . ?
N6 O9 1.48(7) . ?
OW2 OW3 1.24(7) . ?
