#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:34:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179507 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/04/4340479.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_4340479
loop_
_publ_author_name
'Song, Jeong Hwa'
'Lim, Kwang Soo'
'Ryu, Dae Won'
'Yoon, Sung Won'
'Suh, Byoung Jin'
'Hong, Chang Seop'
_publ_section_title
;
 Synthesis, Structures, and Magnetic Properties of End-to-End
 Azide-Bridged Manganese(III) Chains: Elucidation of Direct
 Magnetostructural Correlation.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7936
_journal_paper_doi               10.1021/ic500676k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C28 H22 Mn N5 O2'
_chemical_formula_weight         515.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 113.551(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1192(13)
_cell_length_b                   23.290(3)
_cell_length_c                   11.2686(14)
_cell_measurement_reflns_used    3334
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.3005
_cell_measurement_theta_min      2.6355
_cell_volume                     2434.5(5)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17010
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.9339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0473
_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)+(0.0326P)²+0.6275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                3728
_reflns_number_total             5523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500676k_si_001.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340479--4340480.cif.
;
_cod_original_cell_volume        2434.5(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340479
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mn1 Mn 0.61772(4) 1.018487(15) 0.79304(3) 0.02963(11) Uani 1 1 d .
N1 N 0.5000 1.0000 0.5000 0.0377(7) Uani 1 2 d S
N2 N 0.5831(3) 1.02871(10) 0.5815(2) 0.0491(6) Uani 1 1 d .
N5 N 0.5458(2) 0.93877(8) 0.74097(17) 0.0308(4) Uani 1 1 d .
N6 N 0.40961(19) 1.03811(8) 0.73864(17) 0.0294(4) Uani 1 1 d .
N3 N 0.6114(2) 1.00366(11) 0.99127(19) 0.0505(6) Uani 1 1 d .
N4 N 0.5000 1.0000 1.0000 0.0398(7) Uani 1 2 d S
O1 O 0.80676(17) 0.99337(7) 0.85065(16) 0.0382(4) Uani 1 1 d .
O2 O 0.67067(17) 1.09542(7) 0.82677(16) 0.0417(4) Uani 1 1 d .
C3 C 0.6167(3) 0.89643(10) 0.7197(2) 0.0320(5) Uani 1 1 d .
C4 C 0.5419(3) 0.84128(10) 0.6610(2) 0.0347(6) Uani 1 1 d .
C5 C 0.4888(3) 0.83288(11) 0.5290(3) 0.0492(7) Uani 1 1 d .
H5 H 0.4932 0.8624 0.4751 0.059 Uiso 1 1 calc R
C6 C 0.4289(4) 0.78046(13) 0.4766(3) 0.0643(9) Uani 1 1 d .
H6 H 0.3928 0.7749 0.3875 0.077 Uiso 1 1 calc R
C7 C 0.4225(3) 0.73715(13) 0.5548(4) 0.0671(9) Uani 1 1 d .
H7 H 0.3835 0.7019 0.5192 0.080 Uiso 1 1 calc R
C8 C 0.4733(4) 0.74525(13) 0.6855(4) 0.0696(10) Uani 1 1 d .
H8 H 0.4680 0.7156 0.7386 0.084 Uiso 1 1 calc R
C9 C 0.5322(3) 0.79730(12) 0.7390(3) 0.0559(8) Uani 1 1 d .
H9 H 0.5655 0.8028 0.8279 0.067 Uiso 1 1 calc R
C10 C 0.7718(3) 0.89886(10) 0.7536(2) 0.0317(5) Uani 1 1 d .
C11 C 0.8576(3) 0.94606(10) 0.8203(2) 0.0322(5) Uani 1 1 d .
C12 C 1.0075(3) 0.94240(11) 0.8609(2) 0.0387(6) Uani 1 1 d .
H12 H 1.0650 0.9728 0.9066 0.046 Uiso 1 1 calc R
C13 C 1.0706(3) 0.89530(12) 0.8345(3) 0.0463(7) Uani 1 1 d .
H13 H 1.1703 0.8940 0.8619 0.056 Uiso 1 1 calc R
C14 C 0.9877(3) 0.84914(12) 0.7673(3) 0.0494(7) Uani 1 1 d .
H14 H 1.0314 0.8172 0.7489 0.059 Uiso 1 1 calc R
C15 C 0.8416(3) 0.85089(11) 0.7282(2) 0.0431(6) Uani 1 1 d .
H15 H 0.7867 0.8197 0.6837 0.052 Uiso 1 1 calc R
C1 C 0.3936(3) 0.93347(10) 0.7212(2) 0.0372(6) Uani 1 1 d .
H1A H 0.3872 0.9236 0.8023 0.045 Uiso 1 1 calc R
H1B H 0.3482 0.9031 0.6594 0.045 Uiso 1 1 calc R
C2 C 0.3155(3) 0.98984(10) 0.6709(2) 0.0375(6) Uani 1 1 d .
H2A H 0.2902 0.9929 0.5786 0.045 Uiso 1 1 calc R
H2B H 0.2273 0.9910 0.6855 0.045 Uiso 1 1 calc R
C16 C 0.3582(3) 1.08572(10) 0.7618(2) 0.0319(5) Uani 1 1 d .
C17 C 0.1983(3) 1.09264(10) 0.7166(2) 0.0367(6) Uani 1 1 d .
C18 C 0.1171(3) 1.10759(12) 0.5894(3) 0.0495(7) Uani 1 1 d .
H18 H 0.1621 1.1137 0.5329 0.059 Uiso 1 1 calc R
C19 C -0.0302(3) 1.11343(13) 0.5459(3) 0.0629(9) Uani 1 1 d .
H19 H -0.0843 1.1234 0.4601 0.075 Uiso 1 1 calc R
C20 C -0.0973(3) 1.10461(13) 0.6288(4) 0.0673(9) Uani 1 1 d .
H20 H -0.1968 1.1084 0.5991 0.081 Uiso 1 1 calc R
C21 C -0.0178(3) 1.09031(12) 0.7550(3) 0.0579(8) Uani 1 1 d .
H21 H -0.0636 1.0845 0.8110 0.070 Uiso 1 1 calc R
C22 C 0.1301(3) 1.08432(11) 0.8000(3) 0.0473(7) Uani 1 1 d .
H22 H 0.1837 1.0747 0.8861 0.057 Uiso 1 1 calc R
C23 C 0.4509(3) 1.13369(10) 0.8304(2) 0.0344(6) Uani 1 1 d .
C24 C 0.5998(3) 1.13594(10) 0.8579(2) 0.0340(6) Uani 1 1 d .
C25 C 0.6784(3) 1.18465(10) 0.9208(3) 0.0452(7) Uani 1 1 d .
H25 H 0.7757 1.1870 0.9367 0.054 Uiso 1 1 calc R
C26 C 0.6152(3) 1.22866(11) 0.9595(3) 0.0529(7) Uani 1 1 d .
H26 H 0.6704 1.2598 1.0038 0.063 Uiso 1 1 calc R
C27 C 0.4690(4) 1.22695(12) 0.9326(3) 0.0570(8) Uani 1 1 d .
H27 H 0.4256 1.2569 0.9584 0.068 Uiso 1 1 calc R
C28 C 0.3897(3) 1.18080(11) 0.8680(3) 0.0476(7) Uani 1 1 d .
H28 H 0.2912 1.1805 0.8481 0.057 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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_3
O1 Mn1 O2 93.42(7) .
O1 Mn1 N5 90.77(8) .
O2 Mn1 N5 174.42(8) .
O1 Mn1 N6 174.07(7) .
O2 Mn1 N6 91.41(7) .
N5 Mn1 N6 84.65(8) .
O1 Mn1 N2 96.03(8) .
O2 Mn1 N2 91.40(8) .
N5 Mn1 N2 84.49(8) .
N6 Mn1 N2 87.29(8) .
O1 Mn1 N3 92.17(8) .
O2 Mn1 N3 93.66(8) .
N5 Mn1 N3 89.86(8) .
N6 Mn1 N3 84.08(8) .
N2 Mn1 N3 170.09(8) .
N2 N1 N2 180.00(18) 3_676
N1 N2 Mn1 121.39(13) .
C3 N5 C1 122.1(2) .
C3 N5 Mn1 126.76(16) .
C1 N5 Mn1 111.07(14) .
C16 N6 C2 121.9(2) .
C16 N6 Mn1 126.41(16) .
C2 N6 Mn1 111.61(14) .
N4 N3 Mn1 119.72(14) .
N3 N4 N3 180.0 3_677
C11 O1 Mn1 128.95(15) .
C24 O2 Mn1 126.94(15) .
N5 C3 C10 122.5(2) .
N5 C3 C4 120.8(2) .
C10 C3 C4 116.6(2) .
C9 C4 C5 119.1(2) .
C9 C4 C3 120.4(2) .
C5 C4 C3 120.5(2) .
C4 C5 C6 120.0(3) .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
C7 C6 C5 120.3(3) .
C7 C6 H6 119.9 .
C5 C6 H6 119.9 .
C6 C7 C8 120.2(3) .
C6 C7 H7 119.9 .
C8 C7 H7 119.9 .
C7 C8 C9 120.2(3) .
C7 C8 H8 119.9 .
C9 C8 H8 119.9 .
C4 C9 C8 120.2(3) .
C4 C9 H9 119.9 .
C8 C9 H9 119.9 .
C15 C10 C11 118.2(2) .
C15 C10 C3 119.3(2) .
C11 C10 C3 122.4(2) .
O1 C11 C12 116.8(2) .
O1 C11 C10 124.5(2) .
C12 C11 C10 118.7(2) .
C13 C12 C11 121.3(2) .
C13 C12 H12 119.4 .
C11 C12 H12 119.4 .
C12 C13 C14 120.6(2) .
C12 C13 H13 119.7 .
C14 C13 H13 119.7 .
C15 C14 C13 119.6(2) .
C15 C14 H14 120.2 .
C13 C14 H14 120.2 .
C14 C15 C10 121.6(2) .
C14 C15 H15 119.2 .
C10 C15 H15 119.2 .
N5 C1 C2 109.93(18) .
N5 C1 H1A 109.7 .
C2 C1 H1A 109.7 .
N5 C1 H1B 109.7 .
C2 C1 H1B 109.7 .
H1A C1 H1B 108.2 .
N6 C2 C1 109.50(19) .
N6 C2 H2A 109.8 .
C1 C2 H2A 109.8 .
N6 C2 H2B 109.8 .
C1 C2 H2B 109.8 .
H2A C2 H2B 108.2 .
N6 C16 C23 122.4(2) .
N6 C16 C17 119.3(2) .
C23 C16 C17 118.3(2) .
C18 C17 C22 119.2(2) .
C18 C17 C16 119.6(2) .
C22 C17 C16 121.2(2) .
C19 C18 C17 120.3(3) .
C19 C18 H18 119.8 .
C17 C18 H18 119.8 .
C20 C19 C18 120.1(3) .
C20 C19 H19 119.9 .
C18 C19 H19 119.9 .
C21 C20 C19 120.0(3) .
C21 C20 H20 120.0 .
C19 C20 H20 120.0 .
C20 C21 C22 120.5(3) .
C20 C21 H21 119.7 .
C22 C21 H21 119.7 .
C21 C22 C17 119.8(3) .
C21 C22 H22 120.1 .
C17 C22 H22 120.1 .
C28 C23 C24 117.7(2) .
C28 C23 C16 119.2(2) .
C24 C23 C16 123.1(2) .
O2 C24 C25 117.1(2) .
O2 C24 C23 124.2(2) .
C25 C24 C23 118.7(2) .
C26 C25 C24 121.6(3) .
C26 C25 H25 119.2 .
C24 C25 H25 119.2 .
C25 C26 C27 120.2(3) .
C25 C26 H26 119.9 .
C27 C26 H26 119.9 .
C28 C27 C26 119.2(3) .
C28 C27 H27 120.4 .
C26 C27 H27 120.4 .
C27 C28 C23 122.6(3) .
C27 C28 H28 118.7 .
C23 C28 H28 118.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.8522(16) .
Mn1 O2 1.8653(16) .
Mn1 N5 1.9947(19) .
Mn1 N6 1.9969(19) .
Mn1 N2 2.279(2) .
Mn1 N3 2.286(2) .
N1 N2 1.175(2) .
N1 N2 1.175(2) 3_676
N5 C3 1.297(3) .
N5 C1 1.471(3) .
N6 C16 1.295(3) .
N6 C2 1.474(3) .
N3 N4 1.173(2) .
N4 N3 1.173(2) 3_677
O1 C11 1.317(3) .
O2 C24 1.315(3) .
C3 C10 1.460(3) .
C3 C4 1.503(3) .
C4 C9 1.378(3) .
C4 C5 1.379(3) .
C5 C6 1.386(4) .
C5 H5 0.9300 .
C6 C7 1.357(4) .
C6 H6 0.9300 .
C7 C8 1.365(4) .
C7 H7 0.9300 .
C8 C9 1.379(4) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C15 1.411(3) .
C10 C11 1.416(3) .
C11 C12 1.401(3) .
C12 C13 1.360(3) .
C12 H12 0.9300 .
C13 C14 1.388(4) .
C13 H13 0.9300 .
C14 C15 1.364(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C1 C2 1.520(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C16 C23 1.465(3) .
C16 C17 1.498(3) .
C17 C18 1.382(3) .
C17 C22 1.385(3) .
C18 C19 1.377(4) .
C18 H18 0.9300 .
C19 C20 1.373(4) .
C19 H19 0.9300 .
C20 C21 1.365(4) .
C20 H20 0.9300 .
C21 C22 1.382(4) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C28 1.406(3) .
C23 C24 1.413(3) .
C24 C25 1.404(3) .
C25 C26 1.368(4) .
C25 H25 0.9300 .
C26 C27 1.387(4) .
C26 H26 0.9300 .
C27 C28 1.365(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
