#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/20/4332038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332038
loop_
_publ_author_name
'Das, Anamika'
'Rosair, Georgina M.'
'El Fallah, M. Salah'
'Ribas, Joan'
'Mitra, Samiran'
_publ_section_title
;
 Weak Metamagnetic-like 1D Manganese(II) Complex with a Double μ1,1-Azido
 Bridge:  A Structure and Magnetic Study
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3301
_journal_page_last               3306
_journal_paper_doi               10.1021/ic052088t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C18 H12 Mn N12'
_chemical_formula_sum            'C18 H12 Mn N12'
_chemical_formula_weight         451.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.911(5)
_cell_length_b                   15.804(5)
_cell_length_c                   6.6538(18)
_cell_measurement_reflns_used    5942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      3.44
_cell_volume                     1883.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29412
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.81
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Brucker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         4030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0429
_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)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                2361
_reflns_number_total             4030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052088tsup1.cif
_cod_data_source_block           x80609o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4332038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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
Mn1 Mn 0.0000 0.046254(17) 0.7500 0.01478(8) Uani 1 2 d S . .
N1 N 0.0000 0.19264(10) 0.7500 0.0176(3) Uani 1 2 d S . .
C2 C 0.06195(8) 0.23798(9) 0.71419(18) 0.0200(3) Uani 1 1 d . . .
N3 N 0.06587(7) 0.32201(8) 0.71824(16) 0.0243(3) Uani 1 1 d . . .
C4 C 0.0000 0.36134(13) 0.7500 0.0268(5) Uani 1 2 d S . .
C7 C 0.0000 0.45601(12) 0.7500 0.0285(5) Uani 1 2 d S . .
N8 N -0.06730(10) 0.49687(9) 0.72243(19) 0.0326(4) Uani 0.50 1 d P A 1
C8 C -0.06730(10) 0.49687(9) 0.72243(19) 0.0326(4) Uani 0.50 1 d P A 2
H8 H -0.1126 0.4664 0.7053 0.039 Uiso 0.50 1 calc PR A 2
C9 C -0.06552(11) 0.58343(11) 0.7211(2) 0.0396(5) Uani 1 1 d . . .
H9 H -0.1107 0.6136 0.6996 0.048 Uiso 1 1 calc R A 1
C10 C 0.0000 0.62879(15) 0.7500 0.0458(8) Uani 1 2 d S . .
H10 H 0.0000 0.6889 0.7500 0.055 Uiso 1 2 calc SR . .
N26 N 0.12090(6) 0.10410(7) 0.65704(17) 0.0198(2) Uani 1 1 d . . .
C21 C 0.13030(7) 0.18887(8) 0.66430(19) 0.0191(3) Uani 1 1 d . . .
C22 C 0.19791(8) 0.22819(9) 0.6258(2) 0.0243(3) Uani 1 1 d . . .
H22 H 0.2022 0.2880 0.6328 0.029 Uiso 1 1 calc R . .
C23 C 0.25897(8) 0.17907(9) 0.5771(2) 0.0286(3) Uani 1 1 d . . .
H23 H 0.3061 0.2044 0.5519 0.034 Uiso 1 1 calc R . .
C25 C 0.18076(8) 0.05761(9) 0.6066(2) 0.0257(3) Uani 1 1 d . . .
H25 H 0.1753 -0.0021 0.5984 0.031 Uiso 1 1 calc R . .
C24 C 0.25015(8) 0.09242(9) 0.5658(2) 0.0307(4) Uani 1 1 d . . .
H24 H 0.2911 0.0572 0.5305 0.037 Uiso 1 1 calc R . .
N11 N 0.04572(6) 0.06332(6) 1.06586(16) 0.0183(2) Uani 1 1 d . . .
N12 N 0.07352(6) 0.12793(7) 1.12595(16) 0.0198(2) Uani 1 1 d . . .
N13 N 0.10048(8) 0.19050(8) 1.1821(2) 0.0358(3) 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'
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
N11 Mn1 N11 166.36(5) . 3_556
N11 Mn1 N11 73.85(4) . 5_557
N11 Mn1 N11 117.33(4) 3_556 5_557
N11 Mn1 N11 117.33(4) . 7
N11 Mn1 N11 73.85(4) 3_556 7
N11 Mn1 N11 80.79(6) 5_557 7
N11 Mn1 N1 83.18(3) . .
N11 Mn1 N1 83.18(3) 3_556 .
N11 Mn1 N1 139.60(3) 5_557 .
N11 Mn1 N1 139.60(3) 7 .
N11 Mn1 N26 82.51(4) . .
N11 Mn1 N26 92.35(4) 3_556 .
N11 Mn1 N26 138.11(4) 5_557 .
N11 Mn1 N26 80.12(4) 7 .
N1 Mn1 N26 67.91(3) . .
N11 Mn1 N26 92.35(4) . 3_556
N11 Mn1 N26 82.51(4) 3_556 3_556
N11 Mn1 N26 80.12(4) 5_557 3_556
N11 Mn1 N26 138.11(4) 7 3_556
N1 Mn1 N26 67.91(3) . 3_556
N26 Mn1 N26 135.81(6) . 3_556
C2 N1 C2 115.46(17) . 3_556
C2 N1 Mn1 122.27(8) . .
C2 N1 Mn1 122.27(8) 3_556 .
N3 C2 N1 124.97(14) . .
N3 C2 C21 118.82(13) . .
N1 C2 C21 116.20(12) . .
C2 N3 C4 114.62(14) . .
N3 C4 N3 125.18(19) . 3_556
N3 C4 C7 117.41(9) . .
N3 C4 C7 117.41(9) 3_556 .
C8 C7 N8 0.00(16) 3_556 3_556
C8 C7 N8 124.2(2) 3_556 .
N8 C7 N8 124.2(2) 3_556 .
C8 C7 C8 124.2(2) 3_556 .
N8 C7 C8 124.2(2) 3_556 .
N8 C7 C8 0.00(7) . .
C8 C7 C4 117.91(10) 3_556 .
N8 C7 C4 117.91(10) 3_556 .
N8 C7 C4 117.90(10) . .
C8 C7 C4 117.90(10) . .
C9 N8 C7 116.64(16) . .
C9 C8 C7 116.64(16) . .
C9 C8 H8 121.7 . .
C7 C8 H8 121.7 . .
C8 C9 N8 0.00(17) . .
C8 C9 C10 122.33(17) . .
N8 C9 C10 122.33(17) . .
C8 C9 H9 118.8 . .
N8 C9 H9 118.8 . .
C10 C9 H9 118.8 . .
C9 C10 C9 117.8(2) . 3_556
C9 C10 H10 121.1 . .
C9 C10 H10 121.1 3_556 .
C25 N26 C21 116.89(12) . .
C25 N26 Mn1 124.70(9) . .
C21 N26 Mn1 118.35(9) . .
N26 C21 C22 123.17(13) . .
N26 C21 C2 115.02(12) . .
C22 C21 C2 121.81(12) . .
C23 C22 C21 118.96(13) . .
C23 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C24 C23 C22 118.70(14) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
N26 C25 C24 123.22(13) . .
N26 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
C23 C24 C25 119.05(14) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
N12 N11 Mn1 123.84(8) . .
N12 N11 Mn1 128.00(8) . 5_557
Mn1 N11 Mn1 106.15(4) . 5_557
N13 N12 N11 179.37(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N11 2.2717(12) .
Mn1 N11 2.2717(12) 3_556
Mn1 N11 2.2740(11) 5_557
Mn1 N11 2.2740(11) 7
Mn1 N1 2.3135(17) .
Mn1 N26 2.4307(13) .
Mn1 N26 2.4307(13) 3_556
N1 C2 1.3422(17) .
N1 C2 1.3422(17) 3_556
C2 N3 1.3301(19) .
C2 C21 1.487(2) .
N3 C4 1.3502(16) .
C4 N3 1.3502(16) 3_556
C4 C7 1.496(3) .
C7 C8 1.3797(18) 3_556
C7 N8 1.3797(18) 3_556
C7 N8 1.3797(18) .
C7 C8 1.3797(18) .
N8 C9 1.368(2) .
C8 C9 1.368(2) .
C8 H8 0.9500 .
C9 C10 1.389(2) .
C9 H9 0.9500 .
C10 C9 1.389(2) 3_556
C10 H10 0.9500 .
N26 C25 1.3425(17) .
N26 C21 1.3511(17) .
C21 C22 1.3850(18) .
C22 C23 1.380(2) .
C22 H22 0.9500 .
C23 C24 1.381(2) .
C23 H23 0.9500 .
C25 C24 1.386(2) .
C25 H25 0.9500 .
C24 H24 0.9500 .
N11 N12 1.2042(14) .
N11 Mn1 2.2740(11) 5_557
N12 N13 1.1624(16) .
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_4
N11 Mn1 N1 C2 80.83(7) . .
N11 Mn1 N1 C2 -99.17(7) 3_556 .
N11 Mn1 N1 C2 135.88(7) 5_557 .
N11 Mn1 N1 C2 -44.12(7) 7 .
N26 Mn1 N1 C2 -3.82(7) . .
N26 Mn1 N1 C2 176.18(7) 3_556 .
N11 Mn1 N1 C2 -99.17(7) . 3_556
N11 Mn1 N1 C2 80.83(7) 3_556 3_556
N11 Mn1 N1 C2 -44.12(7) 5_557 3_556
N11 Mn1 N1 C2 135.88(7) 7 3_556
N26 Mn1 N1 C2 176.18(7) . 3_556
N26 Mn1 N1 C2 -3.82(7) 3_556 3_556
C2 N1 C2 N3 2.16(9) 3_556 .
Mn1 N1 C2 N3 -177.84(9) . .
C2 N1 C2 C21 -177.10(12) 3_556 .
Mn1 N1 C2 C21 2.90(12) . .
N1 C2 N3 C4 -3.97(16) . .
C21 C2 N3 C4 175.27(9) . .
C2 N3 C4 N3 1.85(7) . 3_556
C2 N3 C4 C7 -178.15(7) . .
N3 C4 C7 C8 -18.81(8) . 3_556
N3 C4 C7 C8 161.19(8) 3_556 3_556
N3 C4 C7 N8 -18.81(8) . 3_556
N3 C4 C7 N8 161.19(8) 3_556 3_556
N3 C4 C7 N8 161.19(8) . .
N3 C4 C7 N8 -18.81(8) 3_556 .
N3 C4 C7 C8 161.19(8) . .
N3 C4 C7 C8 -18.81(8) 3_556 .
C8 C7 N8 C9 0.64(8) 3_556 .
N8 C7 N8 C9 0.64(8) 3_556 .
C8 C7 N8 C9 0(85) . .
C4 C7 N8 C9 -179.36(8) . .
C8 C7 C8 C9 0.64(8) 3_556 .
N8 C7 C8 C9 0.64(8) 3_556 .
N8 C7 C8 C9 0(85) . .
C4 C7 C8 C9 -179.36(8) . .
C7 C8 C9 N8 0(8) . .
C7 C8 C9 C10 -1.31(17) . .
C7 N8 C9 C8 0(8) . .
C7 N8 C9 C10 -1.31(17) . .
C8 C9 C10 C9 0.69(9) . 3_556
N8 C9 C10 C9 0.69(9) . 3_556
N11 Mn1 N26 C25 95.83(11) . .
N11 Mn1 N26 C25 -96.85(11) 3_556 .
N11 Mn1 N26 C25 40.37(13) 5_557 .
N11 Mn1 N26 C25 -23.70(11) 7 .
N1 Mn1 N26 C25 -178.52(11) . .
N26 Mn1 N26 C25 -178.52(11) 3_556 .
N11 Mn1 N26 C21 -81.18(9) . .
N11 Mn1 N26 C21 86.13(9) 3_556 .
N11 Mn1 N26 C21 -136.65(9) 5_557 .
N11 Mn1 N26 C21 159.29(10) 7 .
N1 Mn1 N26 C21 4.47(8) . .
N26 Mn1 N26 C21 4.47(8) 3_556 .
C25 N26 C21 C22 -1.07(19) . .
Mn1 N26 C21 C22 176.17(10) . .
C25 N26 C21 C2 178.06(12) . .
Mn1 N26 C21 C2 -4.69(14) . .
N3 C2 C21 N26 -177.94(11) . .
N1 C2 C21 N26 1.37(15) . .
N3 C2 C21 C22 1.21(18) . .
N1 C2 C21 C22 -179.48(11) . .
N26 C21 C22 C23 0.1(2) . .
C2 C21 C22 C23 -178.93(12) . .
C21 C22 C23 C24 0.9(2) . .
C21 N26 C25 C24 1.0(2) . .
Mn1 N26 C25 C24 -176.06(11) . .
C22 C23 C24 C25 -1.0(2) . .
N26 C25 C24 C23 0.0(2) . .
N11 Mn1 N11 N12 -18.58(10) 3_556 .
N11 Mn1 N11 N12 -165.01(14) 5_557 .
N11 Mn1 N11 N12 124.70(8) 7 .
N1 Mn1 N11 N12 -18.58(10) . .
N26 Mn1 N11 N12 49.93(11) . .
N26 Mn1 N11 N12 -86.00(11) 3_556 .
N11 Mn1 N11 Mn1 146.43(4) 3_556 5_557
N11 Mn1 N11 Mn1 0.0 5_557 5_557
N11 Mn1 N11 Mn1 -70.29(8) 7 5_557
N1 Mn1 N11 Mn1 146.43(4) . 5_557
N26 Mn1 N11 Mn1 -145.06(5) . 5_557
N26 Mn1 N11 Mn1 79.01(5) 3_556 5_557
Mn1 N11 N12 N13 -22(14) . .
Mn1 N11 N12 N13 176(100) 5_557 .
