#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309070.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_4309070
loop_
_publ_author_name
'Jin-Tang Li'
'Jun Tao'
'Rong-Bin Huang'
'Lan-Sun Zheng'
'Tan Yuen'
'C. L. Lin'
'Princy Varughese'
'Jing Li'
_publ_contact_author
;
      Prof. Jun Tao
      Department of Chemistry  
      Xiamen University 
      Xiame 361005 
      China
;
_publ_contact_author_email       taojun@jingxian.xmu.edu.cn
_publ_contact_author_fax         86-592-2183047
_publ_contact_author_phone       86-592-2185191
_publ_section_title
;
A Three-Dimensional Coordination Polymer Featuring Effective Ferrimagnetic
Hydroxide-Bridged Manganese(II) Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4448
_journal_page_last               4450
_journal_paper_doi               10.1021/ic050043m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C48 H26 Mn3 N6 Na2 O14'
_chemical_formula_weight         1121.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.1270(10)
_cell_angle_beta                 88.4280(10)
_cell_angle_gamma                76.4730(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6633(5)
_cell_length_b                   12.9710(11)
_cell_length_c                   14.1613(12)
_cell_measurement_temperature    296(2)
_cell_volume                     1117.32(16)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8788
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             565
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0679
_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)+(0.0000P)²+1.7284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                3409
_reflns_number_total             4337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050043msi20050112_074823.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_database_code               4309070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.47577(9) 0.04632(5) 0.09212(5) 0.0224(2) Uani 1 1 d . . .
Mn2 Mn 1.0000 0.0000 0.0000 0.0189(2) Uani 1 2 d S . .
Na1 Na 0.9533(3) 0.09263(15) 0.20496(13) 0.0284(4) Uani 1 1 d . . .
O1 O 0.5189(5) 0.2119(3) -0.0009(3) 0.0325(8) Uani 1 1 d . . .
O2 O 0.8613(5) 0.1584(2) 0.0243(2) 0.0292(7) Uani 1 1 d . . .
C1 C 0.6931(7) 0.2315(3) -0.0081(3) 0.0242(9) Uani 1 1 d . . .
C2 C 0.3636(8) 0.6373(4) -0.1732(4) 0.0359(11) Uani 1 1 d . . .
C3 C 0.7092(7) 0.3508(4) -0.0588(3) 0.0278(10) Uani 1 1 d . . .
C4 C 0.8965(8) 0.3783(4) -0.0677(5) 0.0558(17) Uani 1 1 d . . .
H4A H 1.0166 0.3215 -0.0443 0.067 Uiso 1 1 calc R . .
C5 C 0.9097(9) 0.4884(5) -0.1107(7) 0.081(3) Uani 1 1 d . . .
H5A H 1.0388 0.5051 -0.1168 0.098 Uiso 1 1 calc R . .
C6 C 0.7349(9) 0.5743(5) -0.1449(5) 0.0584(18) Uani 1 1 d . . .
H6A H 0.7441 0.6491 -0.1722 0.070 Uiso 1 1 calc R . .
C7 C 0.5465(7) 0.5473(4) -0.1378(4) 0.0329(11) Uani 1 1 d . . .
C8 C 0.5329(7) 0.4370(4) -0.0957(3) 0.0264(10) Uani 1 1 d . . .
H8A H 0.4043 0.4199 -0.0920 0.032 Uiso 1 1 calc R . .
N1 N 0.2202(7) 0.7092(4) -0.1992(4) 0.0448(11) Uani 1 1 d . . .
O3 O 1.4342(5) -0.1153(3) 0.1958(2) 0.0339(8) Uani 1 1 d . . .
O4 O 1.0953(5) -0.0683(3) 0.1593(2) 0.0318(8) Uani 1 1 d . . .
C9 C 1.2593(7) -0.1367(4) 0.2029(3) 0.0270(10) Uani 1 1 d . . .
C10 C 1.5812(13) -0.5371(6) 0.3808(5) 0.070(2) Uani 1 1 d . . .
C11 C 1.2425(8) -0.2522(4) 0.2679(4) 0.0339(11) Uani 1 1 d . . .
C12 C 1.0510(9) -0.2730(5) 0.2957(5) 0.0540(15) Uani 1 1 d . . .
H12A H 0.9324 -0.2147 0.2756 0.065 Uiso 1 1 calc R . .
C13 C 1.0367(12) -0.3813(6) 0.3536(6) 0.076(2) Uani 1 1 d . . .
H13A H 0.9092 -0.3951 0.3748 0.091 Uiso 1 1 calc R . .
C14 C 1.2100(13) -0.4672(6) 0.3792(6) 0.072(2) Uani 1 1 d . . .
H14A H 1.1986 -0.5403 0.4150 0.086 Uiso 1 1 calc R . .
C15 C 1.4015(10) -0.4479(5) 0.3531(4) 0.0495(15) Uani 1 1 d . . .
C16 C 1.4179(9) -0.3386(4) 0.2976(4) 0.0402(12) Uani 1 1 d . . .
H16A H 1.5470 -0.3243 0.2808 0.048 Uiso 1 1 calc R . .
N2 N 1.7312(12) -0.6068(6) 0.4037(6) 0.106(3) Uani 1 1 d . . .
O5 O 0.6158(4) 0.0674(3) 0.2267(2) 0.0285(7) Uani 1 1 d . . .
O6 O 0.2807(4) 0.1301(3) 0.1975(2) 0.0298(7) Uani 1 1 d . . .
C17 C 0.4428(7) 0.1112(4) 0.2503(3) 0.0247(9) Uani 1 1 d . . .
C18 C 0.7732(8) 0.0854(4) 0.5666(3) 0.0311(11) Uani 1 1 d . . .
C19 C 0.4296(7) 0.1383(4) 0.3450(3) 0.0237(9) Uani 1 1 d . . .
C20 C 0.2437(7) 0.1918(4) 0.3730(3) 0.0297(10) Uani 1 1 d . . .
H20A H 0.1252 0.2139 0.3309 0.036 Uiso 1 1 calc R . .
C21 C 0.2327(7) 0.2127(4) 0.4628(4) 0.0329(11) Uani 1 1 d . . .
H21A H 0.1079 0.2497 0.4801 0.039 Uiso 1 1 calc R . .
C22 C 0.4063(8) 0.1786(4) 0.5266(4) 0.0354(11) Uani 1 1 d . . .
H22A H 0.3982 0.1907 0.5878 0.043 Uiso 1 1 calc R . .
C23 C 0.5929(7) 0.1264(4) 0.4990(3) 0.0270(10) Uani 1 1 d . . .
C24 C 0.6042(6) 0.1059(4) 0.4087(3) 0.0241(9) Uani 1 1 d . . .
H24A H 0.7298 0.0702 0.3909 0.029 Uiso 1 1 calc R . .
N3 N 0.9144(7) 0.0491(4) 0.6212(3) 0.0409(11) Uani 1 1 d . . .
O7 O 0.7168(4) -0.0533(2) 0.0314(2) 0.0225(6) Uani 1 1 d . . .
H7A H 0.7497 -0.1310 0.0788 0.027 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'
Na Na 0.0362 0.0249 '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
O7 Mn1 O7 84.57(11) 2_655 . ?
O7 Mn1 O1 87.51(12) 2_655 . ?
O7 Mn1 O1 96.97(12) . . ?
O7 Mn1 O3 96.39(12) 2_655 1_455 ?
O7 Mn1 O3 85.94(12) . 1_455 ?
O1 Mn1 O3 175.35(12) . 1_455 ?
O7 Mn1 O5 167.19(11) 2_655 . ?
O7 Mn1 O5 108.10(11) . . ?
O1 Mn1 O5 89.04(12) . . ?
O3 Mn1 O5 86.61(12) 1_455 . ?
O7 Mn1 O6 110.78(10) 2_655 . ?
O7 Mn1 O6 163.79(11) . . ?
O1 Mn1 O6 89.13(12) . . ?
O3 Mn1 O6 87.13(12) 1_455 . ?
O5 Mn1 O6 56.81(10) . . ?
O7 Mn1 C17 139.27(12) 2_655 . ?
O7 Mn1 C17 136.03(12) . . ?
O1 Mn1 C17 89.74(13) . . ?
O3 Mn1 C17 85.65(13) 1_455 . ?
O5 Mn1 C17 28.32(11) . . ?
O6 Mn1 C17 28.51(11) . . ?
O7 Mn1 Mn1 42.35(7) 2_655 2_655 ?
O7 Mn1 Mn1 42.22(7) . 2_655 ?
O1 Mn1 Mn1 93.03(9) . 2_655 ?
O3 Mn1 Mn1 91.56(9) 1_455 2_655 ?
O5 Mn1 Mn1 150.28(8) . 2_655 ?
O6 Mn1 Mn1 152.78(8) . 2_655 ?
C17 Mn1 Mn1 176.91(10) . 2_655 ?
O7 Mn2 O7 180.00(15) . 2_755 ?
O7 Mn2 O4 89.16(12) . 2_755 ?
O7 Mn2 O4 90.84(12) 2_755 2_755 ?
O7 Mn2 O4 90.84(12) . . ?
O7 Mn2 O4 89.16(12) 2_755 . ?
O4 Mn2 O4 180.0(2) 2_755 . ?
O7 Mn2 O2 90.98(11) . . ?
O7 Mn2 O2 89.02(11) 2_755 . ?
O4 Mn2 O2 93.45(11) 2_755 . ?
O4 Mn2 O2 86.55(11) . . ?
O7 Mn2 O2 89.02(11) . 2_755 ?
O7 Mn2 O2 90.98(11) 2_755 2_755 ?
O4 Mn2 O2 86.55(11) 2_755 2_755 ?
O4 Mn2 O2 93.45(11) . 2_755 ?
O2 Mn2 O2 180.00(15) . 2_755 ?
O7 Mn2 Na1 89.33(8) . 2_755 ?
O7 Mn2 Na1 90.67(8) 2_755 2_755 ?
O4 Mn2 Na1 42.23(9) 2_755 2_755 ?
O4 Mn2 Na1 137.77(9) . 2_755 ?
O2 Mn2 Na1 135.68(8) . 2_755 ?
O2 Mn2 Na1 44.32(8) 2_755 2_755 ?
O7 Mn2 Na1 90.67(8) . . ?
O7 Mn2 Na1 89.33(8) 2_755 . ?
O4 Mn2 Na1 137.77(9) 2_755 . ?
O4 Mn2 Na1 42.23(9) . . ?
O2 Mn2 Na1 44.32(8) . . ?
O2 Mn2 Na1 135.68(8) 2_755 . ?
Na1 Mn2 Na1 180.000(19) 2_755 . ?
O6 Na1 O5 172.79(13) 1_655 . ?
O6 Na1 O4 89.10(12) 1_655 . ?
O5 Na1 O4 97.40(12) . . ?
O6 Na1 O2 98.96(12) 1_655 . ?
O5 Na1 O2 85.65(12) . . ?
O4 Na1 O2 76.55(11) . . ?
O6 Na1 N1 91.82(15) 1_655 2_665 ?
O5 Na1 N1 82.84(14) . 2_665 ?
O4 Na1 N1 163.37(15) . 2_665 ?
O2 Na1 N1 86.92(14) . 2_665 ?
O6 Na1 N3 84.71(14) 1_655 2_756 ?
O5 Na1 N3 93.21(14) . 2_756 ?
O4 Na1 N3 80.97(13) . 2_756 ?
O2 Na1 N3 157.13(14) . 2_756 ?
N1 Na1 N3 115.64(16) 2_665 2_756 ?
O6 Na1 Mn2 95.56(9) 1_655 . ?
O5 Na1 Mn2 91.49(9) . . ?
O4 Na1 Mn2 38.04(7) . . ?
O2 Na1 Mn2 38.51(7) . . ?
N1 Na1 Mn2 125.42(12) 2_665 . ?
N3 Na1 Mn2 118.87(12) 2_756 . ?
C1 O1 Mn1 120.7(3) . . ?
C1 O2 Mn2 132.7(3) . . ?
C1 O2 Na1 117.7(3) . . ?
Mn2 O2 Na1 97.17(11) . . ?
O1 C1 O2 125.3(4) . . ?
O1 C1 C3 118.3(4) . . ?
O2 C1 C3 116.4(4) . . ?
N1 C2 C7 178.3(6) . . ?
C4 C3 C8 118.3(4) . . ?
C4 C3 C1 121.1(4) . . ?
C8 C3 C1 120.6(4) . . ?
C3 C4 C5 120.9(5) . . ?
C4 C5 C6 121.0(6) . . ?
C7 C6 C5 118.4(5) . . ?
C6 C7 C8 120.7(5) . . ?
C6 C7 C2 118.4(5) . . ?
C8 C7 C2 120.9(5) . . ?
C7 C8 C3 120.7(4) . . ?
C2 N1 Na1 145.5(4) . 2_665 ?
C9 O3 Mn1 120.3(3) . 1_655 ?
C9 O4 Mn2 129.2(3) . . ?
C9 O4 Na1 120.5(3) . . ?
Mn2 O4 Na1 99.72(12) . . ?
O3 C9 O4 124.9(4) . . ?
O3 C9 C11 118.2(4) . . ?
O4 C9 C11 116.9(4) . . ?
N2 C10 C15 177.5(9) . . ?
C16 C11 C12 120.0(5) . . ?
C16 C11 C9 119.6(5) . . ?
C12 C11 C9 120.3(5) . . ?
C11 C12 C13 119.8(6) . . ?
C14 C13 C12 119.8(7) . . ?
C13 C14 C15 121.1(6) . . ?
C14 C15 C16 119.4(6) . . ?
C14 C15 C10 120.9(6) . . ?
C16 C15 C10 119.7(6) . . ?
C11 C16 C15 119.8(6) . . ?
C17 O5 Mn1 92.3(3) . . ?
C17 O5 Na1 141.3(3) . . ?
Mn1 O5 Na1 113.37(13) . . ?
C17 O6 Mn1 89.2(3) . . ?
C17 O6 Na1 142.5(3) . 1_455 ?
Mn1 O6 Na1 108.82(13) . 1_455 ?
O5 C17 O6 121.6(4) . . ?
O5 C17 C19 118.8(4) . . ?
O6 C17 C19 119.7(4) . . ?
O5 C17 Mn1 59.4(2) . . ?
O6 C17 Mn1 62.2(2) . . ?
C19 C17 Mn1 175.4(3) . . ?
N3 C18 C23 177.4(5) . . ?
C24 C19 C20 118.8(4) . . ?
C24 C19 C17 119.6(4) . . ?
C20 C19 C17 121.6(4) . . ?
C21 C20 C19 120.8(4) . . ?
C22 C21 C20 120.1(4) . . ?
C21 C22 C23 119.6(4) . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 C18 120.4(4) . . ?
C24 C23 C18 119.2(4) . . ?
C19 C24 C23 120.4(4) . . ?
C18 N3 Na1 142.6(4) . 2_756 ?
Mn2 O7 Mn1 119.04(13) . 2_655 ?
Mn2 O7 Mn1 117.41(13) . . ?
Mn1 O7 Mn1 95.43(11) 2_655 . ?
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 O7 2.162(3) 2_655 ?
Mn1 O7 2.167(3) . ?
Mn1 O1 2.186(3) . ?
Mn1 O3 2.188(3) 1_455 ?
Mn1 O5 2.269(3) . ?
Mn1 O6 2.331(3) . ?
Mn1 C17 2.634(4) . ?
Mn1 Mn1 3.2029(12) 2_655 ?
Mn2 O7 2.143(3) . ?
Mn2 O7 2.143(3) 2_755 ?
Mn2 O4 2.176(3) 2_755 ?
Mn2 O4 2.176(3) . ?
Mn2 O2 2.184(3) . ?
Mn2 O2 2.184(3) 2_755 ?
Mn2 Na1 3.4802(17) 2_755 ?
Mn2 Na1 3.4802(17) . ?
Na1 O6 2.336(3) 1_655 ?
Na1 O5 2.344(3) . ?
Na1 O4 2.373(4) . ?
Na1 O2 2.451(3) . ?
Na1 N1 2.535(5) 2_665 ?
Na1 N3 2.550(4) 2_756 ?
O1 C1 1.239(5) . ?
O2 C1 1.266(5) . ?
C1 C3 1.496(6) . ?
C2 N1 1.134(6) . ?
C2 C7 1.439(7) . ?
C3 C4 1.367(7) . ?
C3 C8 1.387(6) . ?
C4 C5 1.372(8) . ?
C5 C6 1.375(8) . ?
C6 C7 1.373(7) . ?
C7 C8 1.374(6) . ?
N1 Na1 2.535(5) 2_665 ?
O3 C9 1.254(5) . ?
O3 Mn1 2.188(3) 1_655 ?
O4 C9 1.254(5) . ?
C9 C11 1.497(6) . ?
C10 N2 1.148(9) . ?
C10 C15 1.413(9) . ?
C11 C16 1.376(7) . ?
C11 C12 1.384(7) . ?
C12 C13 1.389(8) . ?
C13 C14 1.361(10) . ?
C14 C15 1.374(9) . ?
C15 C16 1.396(7) . ?
O5 C17 1.251(5) . ?
O6 C17 1.258(5) . ?
O6 Na1 2.336(3) 1_455 ?
C17 C19 1.494(6) . ?
C18 N3 1.136(6) . ?
C18 C23 1.435(6) . ?
C19 C24 1.384(6) . ?
C19 C20 1.390(6) . ?
C20 C21 1.384(6) . ?
C21 C22 1.376(7) . ?
C22 C23 1.385(6) . ?
C23 C24 1.389(6) . ?
N3 Na1 2.550(4) 2_756 ?
O7 Mn1 2.162(3) 2_655 ?
