#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179494 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339122.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_4339122
loop_
_publ_author_name
'Yuan, Mei'
'Zhao, Fei'
'Zhang, Wen'
'Wang, Zhe-Ming'
'Gao, Song'
_publ_section_title
;
 Azide-bridged one-dimensional Mn(III) polymers: effects of side group of
 Schiff base ligands on structure and magnetism.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11235
_journal_page_last               11242
_journal_paper_doi               10.1021/ic701655w
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C18 H18 Mn N5 O4'
_chemical_formula_weight         423.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   10.862(2)
_cell_length_b                   11.184(2)
_cell_length_c                   29.688(6)
_cell_measurement_reflns_used    10903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     3606.5(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1362
_diffrn_reflns_av_sigmaI/netI    0.1742
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            35336
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   empiric
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0455
_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)+(0.0160P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                1577
_reflns_number_total             4075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701655w-file001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4339122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Mn1 Mn 0.25014(4) 0.87263(4) 0.169897(14) 0.03119(14) Uani 1 1 d .
O1 O 0.36793(16) 0.90794(17) 0.12538(7) 0.0415(6) Uani 1 1 d .
O2 O 0.32848(15) 0.96533(16) 0.21368(7) 0.0339(6) Uani 1 1 d .
O3 O 0.4892(2) 0.6903(3) -0.03492(9) 0.0784(9) Uani 1 1 d .
O4 O 0.20527(16) 1.0684(2) 0.38969(8) 0.0520(7) Uani 1 1 d .
N1 N 0.1650(2) 0.7577(2) 0.13019(9) 0.0318(7) Uani 1 1 d .
N2 N 0.11173(19) 0.8355(2) 0.21093(9) 0.0322(7) Uani 1 1 d .
N3 N 0.3624(2) 0.7068(2) 0.19303(10) 0.0472(9) Uani 1 1 d .
N4 N 0.36535(19) 0.6199(3) 0.17056(11) 0.0380(7) Uani 1 1 d .
N5 N 0.3668(2) 0.5327(2) 0.14673(10) 0.0435(9) Uani 1 1 d .
C1 C 0.3871(3) 0.8531(3) 0.08699(12) 0.0349(9) Uani 1 1 d .
C2 C 0.4851(3) 0.8924(3) 0.05992(12) 0.0475(10) Uani 1 1 d .
H2A H 0.5315 0.9578 0.0692 0.057 Uiso 1 1 calc R
C3 C 0.5140(3) 0.8374(3) 0.02044(12) 0.0511(10) Uani 1 1 d .
H3B H 0.5792 0.8664 0.0033 0.061 Uiso 1 1 calc R
C4 C 0.4482(3) 0.7385(4) 0.00506(12) 0.0487(10) Uani 1 1 d .
C5 C 0.3495(3) 0.6993(3) 0.03007(12) 0.0451(10) Uani 1 1 d .
H5A H 0.3043 0.6338 0.0202 0.054 Uiso 1 1 calc R
C6 C 0.3163(3) 0.7570(3) 0.07028(11) 0.0340(9) Uani 1 1 d .
C7 C 0.2084(3) 0.7146(3) 0.09383(12) 0.0387(9) Uani 1 1 d .
H7A H 0.1669 0.6499 0.0813 0.046 Uiso 1 1 calc R
C8 C 0.0590(3) 0.6982(3) 0.15241(12) 0.0527(10) Uani 1 1 d .
H8A H -0.0042 0.6811 0.1303 0.063 Uiso 1 1 calc R
H8B H 0.0855 0.6232 0.1656 0.063 Uiso 1 1 calc R
C9 C 0.0094(2) 0.7753(3) 0.18722(12) 0.0497(10) Uani 1 1 d .
H9A H -0.0383 0.7283 0.2084 0.060 Uiso 1 1 calc R
H9B H -0.0446 0.8345 0.1738 0.060 Uiso 1 1 calc R
C10 C 0.1013(2) 0.8678(3) 0.25189(12) 0.0331(8) Uani 1 1 d .
H10A H 0.0316 0.8421 0.2673 0.040 Uiso 1 1 calc R
C11 C 0.1885(3) 0.9410(3) 0.27662(11) 0.0287(8) Uani 1 1 d .
C12 C 0.1624(2) 0.9706(3) 0.32167(11) 0.0357(9) Uani 1 1 d .
H12A H 0.0929 0.9386 0.3354 0.043 Uiso 1 1 calc R
C13 C 0.2374(3) 1.0457(3) 0.34558(12) 0.0350(8) Uani 1 1 d .
C14 C 0.3412(3) 1.0933(3) 0.32478(12) 0.0397(10) Uani 1 1 d .
H14A H 0.3921 1.1455 0.3406 0.048 Uiso 1 1 calc R
C15 C 0.3688(3) 1.0640(3) 0.28131(12) 0.0376(9) Uani 1 1 d .
H15A H 0.4394 1.0958 0.2683 0.045 Uiso 1 1 calc R
C16 C 0.2951(3) 0.9881(3) 0.25580(12) 0.0298(8) Uani 1 1 d .
C17 C 0.4307(3) 0.5871(3) -0.05102(13) 0.0778(13) Uani 1 1 d .
H17A H 0.4687 0.5625 -0.0787 0.117 Uiso 1 1 calc R
H17B H 0.3452 0.6038 -0.0562 0.117 Uiso 1 1 calc R
H17C H 0.4382 0.5243 -0.0291 0.117 Uiso 1 1 calc R
C18 C 0.2694(3) 1.1614(3) 0.41222(12) 0.0698(12) Uani 1 1 d .
H18A H 0.2385 1.1691 0.4424 0.105 Uiso 1 1 calc R
H18B H 0.2575 1.2353 0.3964 0.105 Uiso 1 1 calc R
H18C H 0.3557 1.1427 0.4131 0.105 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_1
_geom_angle_site_symmetry_3
O2 Mn1 O1 93.59(9) . .
O2 Mn1 N1 172.05(10) . .
O1 Mn1 N1 92.06(10) . .
O2 Mn1 N2 91.96(10) . .
O1 Mn1 N2 173.24(10) . .
N1 Mn1 N2 82.81(11) . .
O2 Mn1 N5 91.59(9) . 8_665
O1 Mn1 N5 90.12(9) . 8_665
N1 Mn1 N5 93.98(10) . 8_665
N2 Mn1 N5 85.87(9) . 8_665
O2 Mn1 N3 89.91(9) . .
O1 Mn1 N3 91.05(9) . .
N1 Mn1 N3 84.40(10) . .
N2 Mn1 N3 92.81(10) . .
N5 Mn1 N3 178.03(10) 8_665 .
C1 O1 Mn1 128.36(19) . .
C16 O2 Mn1 129.64(18) . .
C4 O3 C17 118.0(3) . .
C13 O4 C18 117.3(3) . .
C7 N1 C8 119.7(3) . .
C7 N1 Mn1 125.4(2) . .
C8 N1 Mn1 112.9(2) . .
C10 N2 C9 121.1(3) . .
C10 N2 Mn1 126.6(2) . .
C9 N2 Mn1 111.9(2) . .
N4 N3 Mn1 120.3(2) . .
N3 N4 N5 178.3(3) . .
N4 N5 Mn1 116.5(2) . 8_655
O1 C1 C2 118.1(3) . .
O1 C1 C6 125.1(3) . .
C2 C1 C6 116.7(3) . .
C3 C2 C1 121.8(3) . .
C2 C3 C4 121.5(3) . .
C5 C4 O3 126.4(3) . .
C5 C4 C3 118.4(3) . .
O3 C4 C3 115.2(3) . .
C4 C5 C6 120.8(3) . .
C5 C6 C1 120.6(3) . .
C5 C6 C7 117.9(3) . .
C1 C6 C7 121.4(3) . .
N1 C7 C6 125.9(3) . .
C9 C8 N1 109.8(3) . .
C8 C9 N2 109.3(2) . .
N2 C10 C11 125.8(3) . .
C12 C11 C16 119.5(3) . .
C12 C11 C10 118.8(3) . .
C16 C11 C10 121.6(3) . .
C13 C12 C11 121.2(3) . .
C12 C13 O4 117.1(3) . .
C12 C13 C14 119.1(3) . .
O4 C13 C14 123.8(3) . .
C15 C14 C13 120.3(3) . .
C14 C15 C16 122.4(3) . .
O2 C16 C15 118.2(3) . .
O2 C16 C11 124.4(3) . .
C15 C16 C11 117.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.8677(19) .
Mn1 O1 1.881(2) .
Mn1 N1 1.974(2) .
Mn1 N2 1.979(2) .
Mn1 N5 2.300(3) 8_665
Mn1 N3 2.324(3) .
O1 C1 1.311(3) .
O2 C16 1.327(3) .
O3 C4 1.377(4) .
O3 C17 1.402(3) .
O4 C13 1.379(3) .
O4 C18 1.419(3) .
N1 C7 1.273(3) .
N1 C8 1.483(3) .
N2 C10 1.274(3) .
N2 C9 1.478(3) .
N3 N4 1.179(3) .
N4 N5 1.205(3) .
N5 Mn1 2.300(3) 8_655
C1 C2 1.404(4) .
C1 C6 1.411(4) .
C2 C3 1.360(4) .
C3 C4 1.394(4) .
C4 C5 1.375(4) .
C5 C6 1.404(4) .
C6 C7 1.445(4) .
C8 C9 1.450(4) .
C10 C11 1.452(4) .
C11 C12 1.407(4) .
C11 C16 1.414(4) .
C12 C13 1.368(4) .
C13 C14 1.392(4) .
C14 C15 1.365(4) .
C15 C16 1.391(4) .
