#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/49/7034991.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_7034991
loop_
_publ_author_name
'Zhang, Shao-Liang'
'Zhao, Xin-Hua'
'Wang, Yuan-Min'
'Shao, Dong'
'Wang, Xin-Yi'
_publ_section_title
;
 Spin crossover behaviour in one-dimensional Fe(II) compounds based on the
 [M(CN)4](2-) (M = Pd, Pt) units.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9682
_journal_page_last               9690
_journal_paper_doi               10.1039/c5dt00836k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C16 H16 Fe N8 Pt'
_chemical_formula_sum            'C16 H16 Fe N8 Pt'
_chemical_formula_weight         571.31
_chemical_melting_point          ?
_chemical_name_common            Fe-pic-Pt(CN)4-LS
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 103.3670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8428(6)
_cell_length_b                   15.2262(12)
_cell_length_c                   8.4043(7)
_cell_measurement_reflns_used    5145
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.545
_cell_measurement_theta_min      2.828
_cell_volume                     976.42(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker ApexDuo'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6875
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    7.915
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2008) was used for absorption correction.
R(int) was 0.0441 before and 0.0394 after correction.
The Ratio of minimum to maximum transmission is 0.4030.
The l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         1772
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+1.6537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                1650
_reflns_number_total             1772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00836k2.cif
_cod_data_source_block           Fe-pic-Pt(CN)4-LS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7034989--7034996.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7034991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.0000 0.0000 0.0000 0.01444(17) Uani 1 2 d S . .
Fe1 Fe 0.38175(11) 0.2500 0.27654(11) 0.0153(2) Uani 1 2 d S . .
N1 N 0.2356(6) 0.1589(3) 0.1569(5) 0.0212(10) Uani 1 1 d . . .
N2 N -0.2665(15) 0.1276(9) -0.2214(16) 0.051(3) Uani 0.50 1 d P . .
N3 N -0.2631(16) 0.0598(7) 0.2083(16) 0.050(3) Uani 0.50 1 d P . .
N4 N 0.2498(7) 0.2500 0.4503(7) 0.0189(12) Uani 1 2 d S . .
N5 N 0.509(2) 0.1509(11) 0.416(2) 0.022(3) Uani 0.50 1 d PU . -1
H5A H 0.5472 0.1114 0.3528 0.027 Uiso 0.50 1 d PR . -1
H5B H 0.6029 0.1725 0.4888 0.027 Uiso 0.50 1 d PR . -1
N6 N 0.5630(18) 0.3321(11) 0.389(2) 0.019(3) Uani 0.50 1 d P . .
N7 N 0.5346(8) 0.2500 0.1150(8) 0.0304(14) Uani 1 2 d SD . .
H7A H 0.4916 0.2888 0.0349 0.037 Uiso 0.274(16) 1 d PR A -2
H7B H 0.5317 0.1964 0.0694 0.037 Uiso 0.274(16) 1 d PR A -2
H7C H 0.4664 0.2420 0.0130 0.037 Uiso 0.226(16) 1 d PR A -3
H7D H 0.6033 0.2020 0.1304 0.037 Uiso 0.226(16) 1 d PR A -3
C1 C 0.1489(7) 0.1010(4) 0.0934(7) 0.0203(12) Uani 1 1 d . . .
C2 C -0.1723(17) 0.0791(8) -0.1398(17) 0.032(3) Uani 0.50 1 d P . .
C3 C -0.1693(14) 0.0382(7) 0.1302(13) 0.026(2) Uani 0.50 1 d P . .
C4 C 0.3910(14) 0.1084(8) 0.5060(15) 0.022(3) Uani 0.50 1 d PU . -1
H4A H 0.4556 0.0764 0.6007 0.027 Uiso 0.50 1 d PR . -1
H4B H 0.3156 0.0674 0.4339 0.027 Uiso 0.50 1 d PR . -1
C5 C 0.2835(13) 0.1802(6) 0.5548(12) 0.021(2) Uani 0.50 1 d P . -1
C6 C 0.2131(17) 0.1779(8) 0.6950(15) 0.031(3) Uani 0.50 1 d P . -1
H6 H 0.2372 0.1308 0.7672 0.037 Uiso 0.50 1 d PR . -1
C7 C 0.1054(12) 0.2500 0.7236(11) 0.039(2) Uani 1 2 d S . .
H7 H 0.0629 0.2500 0.8180 0.047 Uiso 1 2 d SR . .
C8 C 0.0663(16) 0.3115(8) 0.6139(16) 0.037(3) Uani 0.50 1 d P . -1
H8 H -0.0103 0.3562 0.6268 0.045 Uiso 0.50 1 d PR . -1
C9 C 0.1426(14) 0.3128(7) 0.4797(14) 0.028(2) Uani 0.50 1 d P . -1
H9 H 0.1142 0.3584 0.4047 0.034 Uiso 0.50 1 d PR . -1
C10 C 0.7193(16) 0.2714(12) 0.190(2) 0.033(9) Uani 0.274(16) 1 d PD . -2
H10A H 0.7799 0.2929 0.1108 0.040 Uiso 0.274(16) 1 d PR A -2
H10B H 0.7815 0.2218 0.2454 0.040 Uiso 0.274(16) 1 d PR A -2
C10' C 0.645(3) 0.3269(12) 0.135(3) 0.033(8) Uani 0.226(16) 1 d PD . -3
H10C H 0.5790 0.3758 0.0805 0.039 Uiso 0.226(16) 1 d PR A -3
H10D H 0.7450 0.3177 0.0891 0.039 Uiso 0.226(16) 1 d PR A -3
C13 C 0.8434(15) 0.4425(8) 0.5206(17) 0.043(3) Uani 0.50 1 d PU . .
H13A H 0.9403 0.4794 0.5706 0.052 Uiso 0.50 1 d PR A .
C11 C 0.713(4) 0.341(2) 0.315(3) 0.026(8) Uani 0.274(16) 1 d PDU . -2
C12 C 0.856(5) 0.391(2) 0.393(5) 0.043(7) Uani 0.274(16) 1 d PU . -2
H12A H 0.9627 0.3898 0.3562 0.052 Uiso 0.274(16) 1 d PR A -2
C14 C 0.693(5) 0.443(2) 0.580(5) 0.041(8) Uani 0.274(16) 1 d P . -2
H14 H 0.6853 0.4789 0.6721 0.049 Uiso 0.274(16) 1 d PR A -2
C15 C 0.558(5) 0.388(2) 0.509(4) 0.025(6) Uani 0.274(16) 1 d P . -2
H15 H 0.4522 0.3900 0.5475 0.030 Uiso 0.274(16) 1 d PR A -2
C11' C 0.661(5) 0.353(3) 0.310(5) 0.027(8) Uani 0.226(16) 1 d PU . -3
C12' C 0.808(6) 0.410(3) 0.358(6) 0.043(8) Uani 0.226(16) 1 d PU . -3
H12B H 0.8798 0.4263 0.2841 0.052 Uiso 0.226(16) 1 d PR A -3
C14' C 0.734(6) 0.410(3) 0.617(6) 0.041(10) Uani 0.226(16) 1 d P . -3
H14' H 0.7560 0.4257 0.7309 0.049 Uiso 0.226(16) 1 d PR A -3
C15' C 0.593(5) 0.355(2) 0.552(4) 0.024(7) Uani 0.226(16) 1 d P . -3
H15' H 0.5192 0.3324 0.6194 0.029 Uiso 0.226(16) 1 d PR A -3
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'
Fe Fe 0.3463 0.8444 '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
C1 Pt1 C1 180.0(4) . 3
C1 Pt1 C2 91.2(3) . .
C1 Pt1 C2 88.8(3) 3 .
C1 Pt1 C2 88.8(3) . 3
C1 Pt1 C2 91.2(3) 3 3
C2 Pt1 C2 180.0(6) . 3
C1 Pt1 C3 87.9(3) . .
C1 Pt1 C3 92.1(3) 3 .
C2 Pt1 C3 72.4(5) . .
C2 Pt1 C3 107.6(5) 3 .
C1 Pt1 C3 92.1(3) . 3
C1 Pt1 C3 87.9(3) 3 3
C2 Pt1 C3 107.6(5) . 3
C2 Pt1 C3 72.4(5) 3 3
C3 Pt1 C3 180.0(7) . 3
N1 Fe1 N1 92.1(3) . 4_565
N1 Fe1 N6 170.5(4) . .
N1 Fe1 N6 94.0(5) 4_565 .
N1 Fe1 N6 94.0(5) . 4_565
N1 Fe1 N6 170.5(4) 4_565 4_565
N6 Fe1 N6 79.1(9) . 4_565
N1 Fe1 N4 92.04(18) . .
N1 Fe1 N4 92.04(18) 4_565 .
N6 Fe1 N4 95.1(4) . .
N6 Fe1 N4 95.1(4) 4_565 .
N1 Fe1 N7 91.33(19) . .
N1 Fe1 N7 91.33(19) 4_565 .
N6 Fe1 N7 81.2(4) . .
N6 Fe1 N7 81.2(4) 4_565 .
N4 Fe1 N7 175.1(2) . .
N1 Fe1 N5 172.6(5) . 4_565
N1 Fe1 N5 85.5(5) 4_565 4_565
N6 Fe1 N5 16.7(3) . 4_565
N6 Fe1 N5 89.4(5) 4_565 4_565
N4 Fe1 N5 81.0(5) . 4_565
N7 Fe1 N5 95.8(5) . 4_565
N1 Fe1 N5 85.5(5) . .
N1 Fe1 N5 172.6(5) 4_565 .
N6 Fe1 N5 89.4(5) . .
N6 Fe1 N5 16.7(3) 4_565 .
N4 Fe1 N5 81.0(5) . .
N7 Fe1 N5 95.8(5) . .
N5 Fe1 N5 96.1(9) 4_565 .
C1 N1 Fe1 175.9(4) . .
C2 N2 C14' 99(2) . 4_464
C2 N2 C14 96.4(16) . 4_464
C3 N3 C12' 117(2) . 4_465
C3 N3 C11' 146.4(18) . 4_465
C12' N3 C11' 53(2) 4_465 4_465
C3 N3 C12 110.3(18) . 4_465
C11' N3 C12 55.2(19) 4_465 4_465
C3 N3 C11 133.4(14) . 4_465
C12' N3 C11 46(2) 4_465 4_465
C12 N3 C11 45.8(13) 4_465 4_465
C3 N3 C10' 108.6(11) . 4_465
C12' N3 C10' 92(2) 4_465 4_465
C11' N3 C10' 47.9(16) 4_465 4_465
C12 N3 C10' 89.3(15) 4_465 4_465
C11 N3 C10' 47.6(6) 4_465 4_465
C9 N4 C9 91.6(10) 4_565 .
C9 N4 C5 118.4(8) 4_565 4_565
C9 N4 C5 50.1(7) . 4_565
C9 N4 C5 50.1(7) 4_565 .
C9 N4 C5 118.4(8) . .
C5 N4 C5 102.3(9) 4_565 .
C9 N4 Fe1 126.7(5) 4_565 .
C9 N4 Fe1 126.7(5) . .
C5 N4 Fe1 114.8(5) 4_565 .
C5 N4 Fe1 114.8(5) . .
N6 N5 C4 172(4) 4_565 .
N6 N5 Fe1 75(3) 4_565 .
C4 N5 Fe1 109.8(10) . .
N5 N6 C11' 137(4) 4_565 .
C11' N6 C15 114(3) . .
N5 N6 C15' 58(3) 4_565 .
C11' N6 C15' 121(3) . .
N5 N6 C11 149(4) 4_565 .
C15 N6 C11 116(2) . .
C15' N6 C11 115.5(19) . .
N5 N6 Fe1 88(3) 4_565 .
C11' N6 Fe1 113(2) . .
C15 N6 Fe1 129.0(17) . .
C15' N6 Fe1 125.1(16) . .
C11 N6 Fe1 114.7(12) . .
C10' N7 C10' 108(2) . 4_565
C10' N7 Fe1 111.0(10) . .
C10' N7 Fe1 111.0(10) 4_565 .
C10 N7 Fe1 113.0(8) . .
C10 N7 Fe1 113.0(8) 4_565 .
N1 C1 Pt1 176.2(5) . .
N2 C2 Pt1 176.9(11) . .
N2 C2 C14' 46.4(15) . 4_464
Pt1 C2 C14' 133.6(15) . 4_464
N3 C3 Pt1 178.2(12) . .
N5 C4 C5 106.3(11) . .
N4 C5 C6 120.0(9) . .
N4 C5 C4 115.5(9) . .
C6 C5 C4 124.4(10) . .
C5 C6 C7 118.6(10) . .
C8 C7 C8 92.1(12) 4_565 .
C8 C7 C6 52.0(7) 4_565 .
C8 C7 C6 118.9(9) . .
C8 C7 C6 118.9(9) 4_565 4_565
C8 C7 C6 52.0(7) . 4_565
C6 C7 C6 99.5(11) . 4_565
C7 C8 C9 120.6(10) . .
N4 C9 C8 123.2(10) . .
N7 C10 C11 105.5(15) . .
N7 C10' C11' 104(3) . .
N7 C10' N3 159.9(17) . 4_665
C11' C10' N3 61(2) . 4_665
C12 C13 C14 121(2) . .
C12 C13 C14' 115(3) . .
C14 C13 C12' 111(3) . .
C14' C13 C12' 115(3) . .
C12 C11 N6 119(2) . .
C12 C11 C10 125(3) . .
N6 C11 C10 113(2) . .
C12 C11 N3 67(2) . 4_665
N6 C11 N3 118(2) . 4_665
C10 C11 N3 103(2) . 4_665
C13 C12 C11 120(3) . .
C13 C12 N3 110(2) . 4_665
C11 C12 N3 68(2) . 4_665
C15 C14 C13 118(3) . .
C15 C14 N2 90(2) . 4_666
C13 C14 N2 109(2) . 4_666
N6 C15 C14 125(3) . .
N6 C11' C12' 126(4) . .
N6 C11' C10' 125(3) . .
C12' C11' C10' 108(4) . .
N6 C11' N3 145(4) . 4_665
C12' C11' N3 48(2) . 4_665
C10' C11' N3 72(2) . 4_665
N3 C12' C13 138(4) 4_665 .
N3 C12' C11' 79(3) 4_665 .
C13 C12' C11' 117(4) . .
C13 C14' C15' 121(4) . .
C13 C14' N2 143(4) . 4_666
C15' C14' N2 87(3) . 4_666
C13 C14' C2 116(3) . 4_666
C15' C14' C2 121(3) . 4_666
N6 C15' C14' 118(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.980(6) .
Pt1 C1 1.980(6) 3
Pt1 C2 1.981(13) .
Pt1 C2 1.981(13) 3
Pt1 C3 1.992(10) .
Pt1 C3 1.992(10) 3
Fe1 N1 1.928(4) .
Fe1 N1 1.928(4) 4_565
Fe1 N6 1.964(17) .
Fe1 N6 1.964(17) 4_565
Fe1 N4 1.975(6) .
Fe1 N7 2.008(7) .
Fe1 N5 2.028(18) 4_565
Fe1 N5 2.028(17) .
N1 C1 1.164(7) .
N2 C2 1.152(17) .
N2 C14' 1.47(5) 4_464
N2 C14 1.95(4) 4_464
N3 C3 1.142(15) .
N3 C12' 1.33(5) 4_465
N3 C11' 1.76(6) 4_465
N3 C12 1.78(4) 4_465
N3 C11 1.79(4) 4_465
N3 C10' 1.916(17) 4_465
N4 C9 1.334(11) 4_565
N4 C9 1.334(11) .
N4 C5 1.366(11) 4_565
N4 C5 1.366(11) .
N5 N6 0.584(12) 4_565
N5 C4 1.47(2) .
N6 N5 0.584(12) 4_565
N6 C11' 1.17(6) .
N6 C15 1.32(3) .
N6 C15' 1.38(4) .
N6 C11 1.46(4) .
N7 C10' 1.443(10) .
N7 C10' 1.443(10) 4_565
N7 C10 1.477(10) .
N7 C10 1.477(10) 4_565
C4 C5 1.494(15) .
C5 C6 1.413(16) .
C6 C7 1.438(13) .
C7 C8 1.300(14) 4_565
C7 C8 1.300(14) .
C7 C6 1.438(13) 4_565
C8 C9 1.393(16) .
C10 C11 1.499(10) .
C10' C11' 1.50(5) .
C10' N3 1.916(17) 4_665
C13 C12 1.34(4) .
C13 C14 1.38(5) .
C13 C14' 1.40(6) .
C13 C12' 1.42(5) .
C11 C12 1.39(4) .
C11 N3 1.79(4) 4_665
C12 N3 1.78(4) 4_665
C14 C15 1.38(5) .
C14 N2 1.95(4) 4_666
C11' C12' 1.44(5) .
C11' N3 1.76(6) 4_665
C12' N3 1.33(5) 4_665
C14' C15' 1.40(6) .
C14' N2 1.47(5) 4_666
