#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:42:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179124 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/86/4308604.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_4308604
loop_
_publ_author_name
'Federica Bonadio'
'Maria-Cristina Senna'
'Jürgen Ensling'
'Andreas Sieber'
'Antonia Neels'
'Helen Stoeckli-Evans'
'Silvio Decurtins'
_publ_section_title
;
Cyano-Bridged Structures Based on [MnII(N3O2-Macrocycle)]2+: A Synthetic,
Structural, and Magnetic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              969
_journal_page_last               978
_journal_paper_doi               10.1021/ic049209u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C19 H21 Mn N7 O2 Pt'
_chemical_formula_weight         629.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.496(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0503(18)
_cell_length_b                   12.2689(8)
_cell_length_c                   9.4884(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     2099.3(3)
_computing_cell_refinement       'CELL, Stoe & Cie Company, Germany'
_computing_data_collection       'EXPOSE, Stoe & Cie Company, Germany'
_computing_data_reduction        'INTEGRATE, Stoe & Cie Company, Germany'
_computing_molecular_graphics    'PLATON99 (Spek, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'IPDS, Stoe & Cie Company, Germany'
_diffrn_measurement_method       'phi oscillation'
_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  0.1423
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8035
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.289
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0775P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                1694
_reflns_number_total             1997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049209usi20040617_113640_4.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4308604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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
C1 C 0.5000 -0.1314(8) 0.7500 0.070(4) Uani 1 2 d S . .
H1 H 0.5000 -0.2089 0.7500 0.084 Uiso 1 2 calc SR . .
C2 C 0.5497(5) -0.0766(5) 0.8363(9) 0.056(2) Uani 1 1 d . . .
H2 H 0.5847 -0.1149 0.8953 0.067 Uiso 1 1 calc R . .
C3 C 0.5480(4) 0.0360(6) 0.8357(8) 0.0374(19) Uani 1 1 d . . .
C4 C 0.5982(4) 0.1098(6) 0.9260(8) 0.0373(17) Uani 1 1 d . . .
C5 C 0.6545(4) 0.0576(7) 1.0247(8) 0.058(2) Uani 1 1 d . . .
H5C H 0.6794 0.1138 1.0827 0.069 Uiso 1 1 calc R . .
H5B H 0.6911 0.0189 0.9702 0.069 Uiso 1 1 calc R . .
H5A H 0.6297 0.0059 1.0858 0.069 Uiso 1 1 calc R . .
C6 C 0.6305(4) 0.2934(6) 0.9851(7) 0.0382(14) Uani 1 1 d . . .
H6A H 0.6826 0.2692 1.0002 0.046 Uiso 1 1 calc R . .
H6B H 0.6091 0.3033 1.0785 0.046 Uiso 1 1 calc R . .
C7 C 0.6279(4) 0.4010(6) 0.9041(9) 0.0419(18) Uani 1 1 d . . .
H7A H 0.6468 0.4612 0.9652 0.050 Uiso 1 1 calc R . .
H7B H 0.6589 0.3964 0.8207 0.050 Uiso 1 1 calc R . .
C8 C 0.5394(4) 0.5170(5) 0.7769(9) 0.0404(17) Uani 1 1 d . . .
H8A H 0.5730 0.5173 0.6971 0.048 Uiso 1 1 calc R . .
H8B H 0.5497 0.5826 0.8352 0.048 Uiso 1 1 calc R . .
C9 C 0.6466(4) 0.2753(5) 0.5555(7) 0.0231(12) Uani 1 1 d . . .
C10 C 0.7646(3) 0.1553(5) 0.6708(6) 0.0288(13) Uani 1 1 d . . .
N1 N 0.5000 0.0905(5) 0.7500 0.0303(16) Uani 1 2 d S . .
N2 N 0.5882(3) 0.2109(5) 0.9042(6) 0.0311(11) Uani 1 1 d . . .
N3 N 0.5875(3) 0.2858(5) 0.5916(6) 0.0297(11) Uani 1 1 d . . .
N4 N 0.7712(3) 0.0995(4) 0.7674(6) 0.0400(13) Uani 1 1 d . . .
Mn1 Mn 0.5000 0.27195(12) 0.7500 0.0212(3) Uani 1 2 d S . .
Pt1 Pt 0.7500 0.2500 0.5000 0.02093(19) Uani 1 2 d S . .
O1 O 0.5510(3) 0.4202(4) 0.8602(5) 0.0318(11) Uani 1 1 d . . .
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'
Mn Mn 0.3368 0.7283 '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'
O O 0.0106 0.0060 '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
C2 C1 C2 120.9(10) . 2_656 ?
C2 C1 H1 119.5 . . ?
C2 C1 H1 119.5 2_656 . ?
C1 C2 C3 118.4(9) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
N1 C3 C2 121.0(8) . . ?
N1 C3 C4 113.5(6) . . ?
C2 C3 C4 125.5(7) . . ?
N2 C4 C5 127.5(8) . . ?
N2 C4 C3 114.5(7) . . ?
C5 C4 C3 118.0(7) . . ?
C4 C5 H5C 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5C C5 H5B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
H5C C5 H5A 109.5 . . ?
H5B C5 H5A 109.5 . . ?
N2 C6 C7 109.2(6) . . ?
N2 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
O1 C7 C6 107.0(5) . . ?
O1 C7 H7A 110.3 . . ?
C6 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
O1 C8 C8 107.6(5) . 2_656 ?
O1 C8 H8A 110.2 . . ?
C8 C8 H8A 110.2 2_656 . ?
O1 C8 H8B 110.2 . . ?
C8 C8 H8B 110.2 2_656 . ?
H8A C8 H8B 108.5 . . ?
N3 C9 Pt1 176.8(6) . . ?
N4 C10 Pt1 178.1(5) . . ?
C3 N1 C3 120.1(8) 2_656 . ?
C3 N1 Mn1 119.9(4) 2_656 . ?
C3 N1 Mn1 119.9(4) . . ?
C4 N2 C6 121.5(7) . . ?
C4 N2 Mn1 121.6(6) . . ?
C6 N2 Mn1 116.8(5) . . ?
C9 N3 Mn1 153.0(5) . . ?
N1 Mn1 N3 94.36(15) . . ?
N1 Mn1 N3 94.36(15) . 2_656 ?
N3 Mn1 N3 171.3(3) . 2_656 ?
N1 Mn1 N2 70.51(16) . 2_656 ?
N3 Mn1 N2 95.12(18) . 2_656 ?
N3 Mn1 N2 87.80(18) 2_656 2_656 ?
N1 Mn1 N2 70.51(16) . . ?
N3 Mn1 N2 87.80(18) . . ?
N3 Mn1 N2 95.12(18) 2_656 . ?
N2 Mn1 N2 141.0(3) 2_656 . ?
N1 Mn1 O1 143.15(13) . . ?
N3 Mn1 O1 87.97(19) . . ?
N3 Mn1 O1 85.04(18) 2_656 . ?
N2 Mn1 O1 146.0(2) 2_656 . ?
N2 Mn1 O1 72.9(2) . . ?
N1 Mn1 O1 143.15(13) . 2_656 ?
N3 Mn1 O1 85.04(18) . 2_656 ?
N3 Mn1 O1 87.97(19) 2_656 2_656 ?
N2 Mn1 O1 72.9(2) 2_656 2_656 ?
N2 Mn1 O1 146.0(2) . 2_656 ?
O1 Mn1 O1 73.7(3) . 2_656 ?
C9 Pt1 C9 180.0 . 7_656 ?
C9 Pt1 C10 91.8(2) . 7_656 ?
C9 Pt1 C10 88.2(2) 7_656 7_656 ?
C9 Pt1 C10 88.2(2) . . ?
C9 Pt1 C10 91.8(2) 7_656 . ?
C10 Pt1 C10 180.0(3) 7_656 . ?
C8 O1 C7 114.0(5) . . ?
C8 O1 Mn1 111.2(4) . . ?
C7 O1 Mn1 111.4(4) . . ?
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
C1 C2 1.366(10) . ?
C1 C2 1.366(10) 2_656 ?
C1 H1 0.9500 . ?
C2 C3 1.381(9) . ?
C2 H2 0.9500 . ?
C3 N1 1.341(8) . ?
C3 C4 1.519(12) . ?
C4 N2 1.269(9) . ?
C4 C5 1.496(10) . ?
C5 H5C 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5A 0.9800 . ?
C6 N2 1.465(10) . ?
C6 C7 1.528(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O1 1.451(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O1 1.437(8) . ?
C8 C8 1.491(14) 2_656 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.141(8) . ?
C9 Pt1 1.986(7) . ?
C10 N4 1.146(8) . ?
C10 Pt1 2.002(6) . ?
N1 C3 1.341(8) 2_656 ?
N1 Mn1 2.226(6) . ?
N2 Mn1 2.243(5) . ?
N3 Mn1 2.233(5) . ?
Mn1 N3 2.233(5) 2_656 ?
Mn1 N2 2.243(5) 2_656 ?
Mn1 O1 2.273(5) . ?
Mn1 O1 2.273(5) 2_656 ?
Pt1 C9 1.986(7) 7_656 ?
Pt1 C10 2.002(6) 7_656 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 C3 0.8(4) 2_656 . . . ?
C1 C2 C3 N1 -1.7(9) . . . . ?
C1 C2 C3 C4 179.1(6) . . . . ?
N1 C3 C4 N2 -1.6(8) . . . . ?
C2 C3 C4 N2 177.7(6) . . . . ?
N1 C3 C4 C5 -179.4(5) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
N2 C6 C7 O1 47.9(7) . . . . ?
C2 C3 N1 C3 0.9(5) . . . 2_656 ?
C4 C3 N1 C3 -179.8(6) . . . 2_656 ?
C2 C3 N1 Mn1 -179.1(5) . . . . ?
C4 C3 N1 Mn1 0.2(6) . . . . ?
C5 C4 N2 C6 -4.1(10) . . . . ?
C3 C4 N2 C6 178.3(5) . . . . ?
C5 C4 N2 Mn1 179.9(5) . . . . ?
C3 C4 N2 Mn1 2.3(8) . . . . ?
C7 C6 N2 C4 159.9(6) . . . . ?
C7 C6 N2 Mn1 -24.0(7) . . . . ?
Pt1 C9 N3 Mn1 29(11) . . . . ?
C3 N1 Mn1 N3 -93.2(4) 2_656 . . . ?
C3 N1 Mn1 N3 86.8(4) . . . . ?
C3 N1 Mn1 N3 86.8(4) 2_656 . . 2_656 ?
C3 N1 Mn1 N3 -93.2(4) . . . 2_656 ?
C3 N1 Mn1 N2 0.6(4) 2_656 . . 2_656 ?
C3 N1 Mn1 N2 -179.4(4) . . . 2_656 ?
C3 N1 Mn1 N2 -179.4(4) 2_656 . . . ?
C3 N1 Mn1 N2 0.6(4) . . . . ?
C3 N1 Mn1 O1 174.3(3) 2_656 . . . ?
C3 N1 Mn1 O1 -5.7(3) . . . . ?
C3 N1 Mn1 O1 -5.7(3) 2_656 . . 2_656 ?
C3 N1 Mn1 O1 174.3(3) . . . 2_656 ?
C9 N3 Mn1 N1 -66.6(12) . . . . ?
C9 N3 Mn1 N3 113.4(12) . . . 2_656 ?
C9 N3 Mn1 N2 -137.3(12) . . . 2_656 ?
C9 N3 Mn1 N2 3.7(12) . . . . ?
C9 N3 Mn1 O1 76.6(12) . . . . ?
C9 N3 Mn1 O1 150.4(12) . . . 2_656 ?
C4 N2 Mn1 N1 -1.7(4) . . . . ?
C6 N2 Mn1 N1 -177.8(4) . . . . ?
C4 N2 Mn1 N3 -97.1(5) . . . . ?
C6 N2 Mn1 N3 86.8(4) . . . . ?
C4 N2 Mn1 N3 91.2(5) . . . 2_656 ?
C6 N2 Mn1 N3 -85.0(4) . . . 2_656 ?
C4 N2 Mn1 N2 -1.7(4) . . . 2_656 ?
C6 N2 Mn1 N2 -177.8(4) . . . 2_656 ?
C4 N2 Mn1 O1 174.4(5) . . . . ?
C6 N2 Mn1 O1 -1.8(4) . . . . ?
C4 N2 Mn1 O1 -174.9(4) . . . 2_656 ?
C6 N2 Mn1 O1 9.0(6) . . . 2_656 ?
N3 C9 Pt1 C9 54(100) . . . 7_656 ?
N3 C9 Pt1 C10 165(10) . . . 7_656 ?
N3 C9 Pt1 C10 -15(10) . . . . ?
N4 C10 Pt1 C9 53(17) . . . . ?
N4 C10 Pt1 C9 -127(17) . . . 7_656 ?
N4 C10 Pt1 C10 -51(100) . . . 7_656 ?
C8 C8 O1 C7 172.0(7) 2_656 . . . ?
C8 C8 O1 Mn1 45.0(8) 2_656 . . . ?
C6 C7 O1 C8 -177.5(6) . . . . ?
C6 C7 O1 Mn1 -50.7(6) . . . . ?
N1 Mn1 O1 C8 163.8(3) . . . . ?
N3 Mn1 O1 C8 69.3(4) . . . . ?
N3 Mn1 O1 C8 -105.5(4) 2_656 . . . ?
N2 Mn1 O1 C8 -26.9(6) 2_656 . . . ?
N2 Mn1 O1 C8 157.6(5) . . . . ?
O1 Mn1 O1 C8 -16.2(3) 2_656 . . . ?
N1 Mn1 O1 C7 35.5(5) . . . . ?
N3 Mn1 O1 C7 -59.1(4) . . . . ?
N3 Mn1 O1 C7 126.1(5) 2_656 . . . ?
N2 Mn1 O1 C7 -155.3(4) 2_656 . . . ?
N2 Mn1 O1 C7 29.2(4) . . . . ?
O1 Mn1 O1 C7 -144.5(5) 2_656 . . . ?
