#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/49/7034992.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_7034992
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-HS
_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                 126.470(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2838(11)
_cell_length_b                   15.6772(16)
_cell_length_c                   16.0125(12)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.10
_cell_measurement_theta_min      2.37
_cell_volume                     2076.0(4)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0214
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13175
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    7.445
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2008) was used for absorption correction.
R(int) was 0.0446 before and 0.0214 after correction.
The Ratio of minimum to maximum transmission is 0.5552.
The l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0247
_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)+(0.0373P)²+2.7380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                3434
_reflns_number_total             4405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00836k2.cif
_cod_data_source_block           Fe-pic-Pt(CN)4-HS
_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_cell_volume        2076.0(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7034992
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
Pt1 Pt 1.0000 1.0000 0.5000 0.03355(8) Uani 1 2 d S . .
Pt2 Pt 1.0000 0.5000 0.5000 0.04308(9) Uani 1 2 d S . .
Fe1 Fe 0.73854(7) 0.74718(3) 0.56684(5) 0.03503(14) Uani 1 1 d . A .
N1 N 0.8588(4) 0.8504(2) 0.5528(3) 0.0464(8) Uani 1 1 d . . .
N2 N 0.7834(6) 0.9402(3) 0.2685(3) 0.0843(14) Uani 1 1 d . . .
N3 N 0.8783(5) 0.6558(2) 0.5568(3) 0.0558(10) Uani 1 1 d . . .
N4 N 0.7782(7) 0.3780(4) 0.5201(5) 0.111(2) Uani 1 1 d . . .
N5 N 0.5493(4) 0.74456(19) 0.4017(3) 0.0430(8) Uani 1 1 d . . .
N6 N 0.5795(5) 0.6424(2) 0.5484(3) 0.0498(9) Uani 1 1 d . . .
H6A H 0.6388 0.6013 0.5954 0.060 Uiso 1 1 d R . .
H6B H 0.5077 0.6622 0.5585 0.060 Uiso 1 1 d R . .
N7 N 0.6192(5) 0.8334(2) 0.6070(3) 0.0548(9) Uani 1 1 d . . .
N8 N 0.8946(5) 0.7457(2) 0.7370(3) 0.0616(11) Uani 1 1 d . . .
H8A H 0.9328 0.6925 0.7593 0.074 Uiso 0.52(4) 1 d PR A 1
H8B H 0.9796 0.7803 0.7607 0.074 Uiso 0.52(4) 1 d PR A 1
H8'A H 0.8826 0.6960 0.7598 0.074 Uiso 0.48(4) 1 d PR A 2
H8'B H 0.9988 0.7505 0.7612 0.074 Uiso 0.48(4) 1 d PR A 2
C1 C 0.9123(5) 0.9044(2) 0.5350(3) 0.0391(9) Uani 1 1 d . . .
C2 C 0.8651(5) 0.9615(3) 0.3533(3) 0.0504(10) Uani 1 1 d . . .
C3 C 0.9257(5) 0.5997(3) 0.5373(4) 0.0485(10) Uani 1 1 d . . .
C4 C 0.8589(7) 0.4239(3) 0.5130(4) 0.0675(14) Uani 1 1 d . . .
C5 C 0.5163(6) 0.8062(3) 0.3331(3) 0.0599(12) Uani 1 1 d . . .
H5 H 0.5877 0.8518 0.3558 0.072 Uiso 1 1 calc R . .
C6 C 0.3826(7) 0.8050(4) 0.2312(4) 0.0778(16) Uani 1 1 d . . .
H6 H 0.3655 0.8486 0.1862 0.093 Uiso 1 1 calc R . .
C7 C 0.2749(8) 0.7391(4) 0.1966(4) 0.0789(18) Uani 1 1 d . . .
H7 H 0.1821 0.7377 0.1284 0.095 Uiso 1 1 calc R . .
C8 C 0.3069(6) 0.6750(3) 0.2651(4) 0.0655(13) Uani 1 1 d . . .
H8 H 0.2356 0.6295 0.2437 0.079 Uiso 1 1 calc R . .
C9 C 0.4466(5) 0.6788(2) 0.3666(3) 0.0435(9) Uani 1 1 d . . .
C10 C 0.4948(5) 0.6080(3) 0.4435(3) 0.0492(10) Uani 1 1 d . . .
H10A H 0.3991 0.5774 0.4252 0.059 Uiso 1 1 calc R . .
H10B H 0.5645 0.5681 0.4410 0.059 Uiso 1 1 calc R . .
C13 C 0.4914(10) 0.9444(4) 0.6751(8) 0.097(2) Uani 1 1 d . . .
H13 H 0.4411 0.9767 0.6972 0.117 Uiso 1 1 calc R A 1
C11 C 0.505(4) 0.8932(17) 0.544(2) 0.070(6) Uani 0.52(4) 1 d P A 1
H11 H 0.4680 0.8989 0.4752 0.084 Uiso 0.52(4) 1 calc PR A 1
C12 C 0.442(3) 0.9472(17) 0.585(2) 0.078(6) Uani 0.52(4) 1 d P A 1
H12 H 0.3605 0.9857 0.5410 0.093 Uiso 0.52(4) 1 calc PR A 1
C14 C 0.633(7) 0.889(2) 0.751(4) 0.065(6) Uani 0.52(4) 1 d P A 1
H14 H 0.6833 0.8915 0.8223 0.078 Uiso 0.52(4) 1 calc PR A 1
C15 C 0.682(6) 0.837(3) 0.711(3) 0.047(5) Uani 0.52(4) 1 d P A 1
C16 C 0.810(2) 0.7729(10) 0.7799(11) 0.052(4) Uani 0.52(4) 1 d P A 1
H16A H 0.8868 0.7977 0.8480 0.062 Uiso 0.52(4) 1 calc PR A 1
H16B H 0.7611 0.7237 0.7879 0.062 Uiso 0.52(4) 1 calc PR A 1
C11' C 0.462(4) 0.8653(19) 0.533(3) 0.075(6) Uani 0.48(4) 1 d P A 2
H11' H 0.4053 0.8471 0.4649 0.090 Uiso 0.48(4) 1 calc PR A 2
C12' C 0.393(4) 0.9197(19) 0.558(3) 0.094(8) Uani 0.48(4) 1 d P A 2
H12' H 0.2911 0.9423 0.5083 0.112 Uiso 0.48(4) 1 calc PR A 2
C14' C 0.617(7) 0.912(3) 0.733(4) 0.082(9) Uani 0.48(4) 1 d P A 2
H14' H 0.6732 0.9243 0.8033 0.099 Uiso 0.48(4) 1 calc PR A 2
C15' C 0.696(7) 0.851(3) 0.703(4) 0.068(9) Uani 0.48(4) 1 d P A 2
C16' C 0.853(3) 0.813(2) 0.7732(17) 0.122(11) Uani 0.48(4) 1 d P A 2
H16C H 0.9327 0.8581 0.7963 0.146 Uiso 0.48(4) 1 calc PR A 2
H16D H 0.8612 0.7938 0.8337 0.146 Uiso 0.48(4) 1 calc PR A 2
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'
Fe Fe 0.3463 0.8444 '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
C2 Pt1 C2 180.000(1) . 3_776
C2 Pt1 C1 90.59(17) . 3_776
C2 Pt1 C1 89.41(17) 3_776 3_776
C2 Pt1 C1 89.41(17) . .
C2 Pt1 C1 90.59(17) 3_776 .
C1 Pt1 C1 180.000(1) 3_776 .
C3 Pt2 C3 180.000(1) 3_766 .
C3 Pt2 C4 90.34(18) 3_766 3_766
C3 Pt2 C4 89.66(18) . 3_766
C3 Pt2 C4 89.66(18) 3_766 .
C3 Pt2 C4 90.34(18) . .
C4 Pt2 C4 180.0(2) 3_766 .
N3 Fe1 N1 92.48(16) . .
N3 Fe1 N5 93.02(15) . .
N1 Fe1 N5 92.42(13) . .
N3 Fe1 N7 169.27(16) . .
N1 Fe1 N7 91.39(14) . .
N5 Fe1 N7 96.81(15) . .
N3 Fe1 N8 93.38(15) . .
N1 Fe1 N8 95.60(15) . .
N5 Fe1 N8 169.50(16) . .
N7 Fe1 N8 76.28(15) . .
N3 Fe1 N6 88.20(14) . .
N1 Fe1 N6 168.85(13) . .
N5 Fe1 N6 76.44(13) . .
N7 Fe1 N6 89.94(15) . .
N8 Fe1 N6 95.46(15) . .
C1 N1 Fe1 173.2(4) . .
C3 N3 Fe1 166.8(4) . .
C9 N5 C5 117.3(4) . .
C9 N5 Fe1 116.1(3) . .
C5 N5 Fe1 126.3(3) . .
C10 N6 Fe1 108.5(2) . .
C15' N7 C11 113(3) . .
C11 N7 C15 116(2) . .
C15' N7 C11' 121(3) . .
C15 N7 C11' 118(3) . .
C15' N7 Fe1 116(3) . .
C11 N7 Fe1 126.8(12) . .
C15 N7 Fe1 116(2) . .
C11' N7 Fe1 123.0(14) . .
C16' N8 Fe1 109.3(10) . .
C16 N8 Fe1 112.5(6) . .
N1 C1 Pt1 178.4(4) . .
N2 C2 Pt1 178.0(5) . .
N3 C3 Pt2 177.8(4) . .
N4 C4 Pt2 178.4(5) . .
N5 C5 C6 123.3(4) . .
C7 C6 C5 119.3(5) . .
C6 C7 C8 118.5(5) . .
C7 C8 C9 119.5(5) . .
N5 C9 C8 122.1(4) . .
N5 C9 C10 115.6(4) . .
C8 C9 C10 122.3(4) . .
N6 C10 C9 110.4(3) . .
C14' C13 C12 116(3) . .
C12 C13 C14 120(2) . .
C14' C13 C12' 118(3) . .
C14 C13 C12' 117(2) . .
N7 C11 C12 119(2) . .
C13 C12 C11 123(2) . .
C15 C14 C13 116(4) . .
C14 C15 N7 125(4) . .
C14 C15 C16 119(3) . .
N7 C15 C16 116(3) . .
N8 C16 C15 111.1(14) . .
C12' C11' N7 123(3) . .
C11' C12' C13 116(3) . .
C13 C14' C15' 125(5) . .
N7 C15' C16' 118(4) . .
N7 C15' C14' 117(5) . .
C16' C15' C14' 125(4) . .
N8 C16' C15' 118(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C2 1.983(4) .
Pt1 C2 1.983(4) 3_776
Pt1 C1 1.993(4) 3_776
Pt1 C1 1.993(4) .
Pt2 C3 1.982(4) 3_766
Pt2 C3 1.982(4) .
Pt2 C4 1.983(6) 3_766
Pt2 C4 1.983(6) .
Fe1 N3 2.102(3) .
Fe1 N1 2.129(4) .
Fe1 N5 2.160(4) .
Fe1 N7 2.165(4) .
Fe1 N8 2.191(4) .
Fe1 N6 2.210(3) .
N1 C1 1.135(5) .
N2 C2 1.142(5) .
N3 C3 1.136(5) .
N4 C4 1.154(7) .
N5 C9 1.338(5) .
N5 C5 1.346(5) .
N6 C10 1.460(5) .
N7 C15' 1.27(5) .
N7 C11 1.37(3) .
N7 C15 1.38(4) .
N7 C11' 1.41(3) .
N8 C16' 1.395(19) .
N8 C16 1.456(14) .
C5 C6 1.373(6) .
C6 C7 1.368(8) .
C7 C8 1.376(7) .
C8 C9 1.390(6) .
C9 C10 1.505(6) .
C13 C14' 1.17(5) .
C13 C12 1.21(3) .
C13 C14 1.50(4) .
C13 C12' 1.56(4) .
C11 C12 1.44(4) .
C14 C15 1.31(6) .
C15 C16 1.49(6) .
C11' C12' 1.31(4) .
C14' C15' 1.51(7) .
C15' C16' 1.43(6) .
