#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:29:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179063 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/25/4302509.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_4302509
loop_
_publ_author_name
'Yu Ma'
'Jian-Yong Zhang'
'Ai-Ling Cheng'
'Qian Sun'
'En-Qing Gao'
'Cai-Ming Liu'
_publ_section_title
;
Antiferro- and Ferromagnetic Interactions in Mn(II), Co(II), and Ni(II)
Compounds with Mixed Azide-Carboxylate Bridges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6142
_journal_page_last               6151
_journal_paper_doi               10.1021/ic900472d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C17 H18 Mn2 N14 O4'
_chemical_formula_weight         592.33
_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                 108.4100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.5238(9)
_cell_length_b                   6.4965(2)
_cell_length_c                   15.3842(5)
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.79
_cell_volume                     2325.55(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14843
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.8942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       patch
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0266
_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)+(0.0413P)²+0.8160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                2353
_reflns_number_total             2681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900472d_si_002_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2325.55(13)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4302509
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
Mn1 Mn 0.255613(10) 0.27488(3) 0.755656(13) 0.02637(9) Uani 1 1 d . . .
C1 C 0.28346(7) 0.0064(2) 0.92967(10) 0.0296(3) Uani 1 1 d . . .
C2 C 0.31925(8) -0.0375(3) 1.02856(11) 0.0442(4) Uani 1 1 d . . .
H2A H 0.2943 -0.0380 1.0665 0.053 Uiso 1 1 calc R . .
H2B H 0.3362 -0.1734 1.0320 0.053 Uiso 1 1 calc R . .
C3 C 0.41709(8) 0.0825(3) 1.05489(12) 0.0508(5) Uani 1 1 d . . .
H3A H 0.4233 -0.0350 1.0248 0.061 Uiso 1 1 calc R . .
C4 C 0.35552(7) 0.2849(3) 1.10647(11) 0.0383(4) Uani 1 1 d . . .
H4A H 0.3194 0.3068 1.1125 0.046 Uiso 1 1 calc R . .
C5 C 0.39792(7) 0.4270(3) 1.14030(11) 0.0394(4) Uani 1 1 d . . .
H5A H 0.3904 0.5444 1.1691 0.047 Uiso 1 1 calc R . .
C6 C 0.46061(8) 0.2200(3) 1.08843(13) 0.0525(5) Uani 1 1 d . . .
H6A H 0.4964 0.1943 1.0819 0.063 Uiso 1 1 calc R . .
C7 C 0.45204(7) 0.3983(3) 1.13219(10) 0.0388(4) Uani 1 1 d . . .
C8 C 0.50013(8) 0.5502(3) 1.16673(13) 0.0514(5) Uani 1 1 d . . .
H8A H 0.4989 0.6449 1.1174 0.062 Uiso 1 1 calc R . .
H8B H 0.5362 0.4760 1.1815 0.062 Uiso 1 1 calc R . .
C9 C 0.5000 0.6751(5) 1.2500 0.0543(7) Uani 1 2 d S . .
N1 N 0.36524(6) 0.1149(2) 1.06490(8) 0.0378(3) Uani 1 1 d . . .
N2 N 0.31000(6) 0.01400(18) 0.74002(9) 0.0308(3) Uani 1 1 d . . .
N3 N 0.36036(6) 0.0095(2) 0.77902(11) 0.0421(3) Uani 1 1 d . . .
N4 N 0.40879(8) 0.0038(3) 0.81538(19) 0.0939(8) Uani 1 1 d . . .
N5 N 0.18420(6) 0.03618(19) 0.70720(9) 0.0328(3) Uani 1 1 d . . .
N6 N 0.14724(6) 0.0658(2) 0.63558(9) 0.0358(3) Uani 1 1 d . . .
N7 N 0.11136(7) 0.0978(3) 0.56761(11) 0.0606(5) Uani 1 1 d . . .
O1 O 0.28108(5) 0.18728(17) 0.90103(7) 0.0340(3) Uani 1 1 d . . .
O2 O 0.25860(5) -0.14735(17) 0.88706(7) 0.0385(3) Uani 1 1 d . . .
H9A H 0.5349(8) 0.763(3) 1.2674(13) 0.046 Uiso 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'
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
_geom_angle_publ_flag
O2 Mn1 O1 172.86(4) 4_556 . ?
O2 Mn1 N5 87.91(5) 4_556 4_556 ?
O1 Mn1 N5 89.07(4) . 4_556 ?
O2 Mn1 N2 88.74(4) 4_556 . ?
O1 Mn1 N2 85.71(4) . . ?
N5 Mn1 N2 103.92(5) 4_556 . ?
O2 Mn1 N2 88.93(4) 4_556 4_556 ?
O1 Mn1 N2 97.15(4) . 4_556 ?
N5 Mn1 N2 83.53(5) 4_556 4_556 ?
N2 Mn1 N2 172.11(4) . 4_556 ?
O2 Mn1 N5 88.06(5) 4_556 . ?
O1 Mn1 N5 95.66(4) . . ?
N5 Mn1 N5 172.27(4) 4_556 . ?
N2 Mn1 N5 82.58(5) . . ?
N2 Mn1 N5 89.81(5) 4_556 . ?
O2 C1 O1 127.50(14) . . ?
O2 C1 C2 114.05(13) . . ?
O1 C1 C2 118.43(13) . . ?
N1 C2 C1 112.57(13) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C6 120.66(18) . . ?
N1 C3 H3A 119.7 . . ?
C6 C3 H3A 119.7 . . ?
N1 C4 C5 120.83(16) . . ?
N1 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 C7 120.76(16) . . ?
C4 C5 H5A 119.6 . . ?
C7 C5 H5A 119.6 . . ?
C3 C6 C7 120.69(18) . . ?
C3 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C5 C7 C6 116.88(16) . . ?
C5 C7 C8 123.26(17) . . ?
C6 C7 C8 119.86(17) . . ?
C7 C8 C9 116.09(15) . . ?
C7 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 C8 115.3(2) 2_657 . ?
C8 C9 H9A 108.1(11) 2_657 . ?
C8 C9 H9A 107.7(11) . . ?
C4 N1 C3 120.17(16) . . ?
C4 N1 C2 120.47(15) . . ?
C3 N1 C2 119.35(15) . . ?
N3 N2 Mn1 121.88(11) . . ?
N3 N2 Mn1 127.22(10) . 4_546 ?
Mn1 N2 Mn1 93.68(5) . 4_546 ?
N4 N3 N2 179.0(2) . . ?
N6 N5 Mn1 127.69(11) . 4_546 ?
N6 N5 Mn1 118.04(11) . . ?
Mn1 N5 Mn1 93.25(5) 4_546 . ?
N7 N6 N5 178.57(18) . . ?
C1 O1 Mn1 124.66(9) . . ?
C1 O2 Mn1 127.98(10) . 4_546 ?
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
Mn1 O2 2.1711(10) 4_556 ?
Mn1 O1 2.1985(10) . ?
Mn1 N5 2.2032(13) 4_556 ?
Mn1 N2 2.2163(12) . ?
Mn1 N2 2.2527(13) 4_556 ?
Mn1 N5 2.2810(13) . ?
C1 O2 1.2438(18) . ?
C1 O1 1.2498(18) . ?
C1 C2 1.524(2) . ?
C2 N1 1.472(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.345(2) . ?
C3 C6 1.362(3) . ?
C3 H3A 0.9300 . ?
C4 N1 1.335(2) . ?
C4 C5 1.365(2) . ?
C4 H4A 0.9300 . ?
C5 C7 1.384(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.389(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.500(3) . ?
C8 C9 1.517(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C8 1.517(3) 2_657 ?
C9 H9A 0.992(19) . ?
N2 N3 1.1907(19) . ?
N2 Mn1 2.2527(13) 4_546 ?
N3 N4 1.142(2) . ?
N5 N6 1.2007(18) . ?
N5 Mn1 2.2032(13) 4_546 ?
N6 N7 1.1532(19) . ?
O2 Mn1 2.1711(10) 4_546 ?
