#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/10/2211044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2211044
loop_
_publ_author_name
'Wang, Huan-Yu'
'Gao, Shan'
'Zhao, Jing-Gui'
'Ng, Seik Weng'
_publ_section_title
Poly[diaquatris[(E)-4,4'-(ethene-1,2-diyl)dibenzoato]trimanganese(II)]
_journal_coeditor_code           HG2119
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3127
_journal_page_last               m3128
_journal_paper_doi               10.1107/S1600536806044126
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn3 (C16 H10 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C48 H34 Mn3 O14'
_chemical_formula_sum            'C48 H34 Mn3 O14'
_chemical_formula_weight         999.57
_chemical_name_systematic
;
Poly[diaquatris[(E)-4,4'-(ethene-1,2-diyl)dibenzoato]trimanganese(II)]
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.3366(8)
_cell_length_b                   16.3366
_cell_length_c                   16.8286(7)
_cell_measurement_reflns_used    10113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3889.6(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12671
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1527
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0692
_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)+(0.1598P)²+8.6886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2421
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                1663
_reflns_number_total             1980
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2211044
_cod_database_fobs_code          2211044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.0000 0.0000 0.20525(6) 0.0515(4) Uani d S 1 . .
Mn Mn2 0.0000 0.0000 0.0000 0.0352(4) Uani d S 1 . .
O O1 -0.0113(3) 0.1201(2) 0.1910(2) 0.0728(9) Uani d . 1 A .
O O2 0.0565(2) 0.1213(2) 0.0776(2) 0.0644(8) Uani d . 1 A .
O O1w 0.0000 0.0000 0.3285(5) 0.175(6) Uani d S 1 . .
H H1W -0.0027 0.0459 0.3448 0.209 Uiso calc PR 0.33 . .
H H2W 0.0486 0.0027 0.3448 0.209 Uiso calc PR 0.33 . .
C C1 0.0197(3) 0.1546(3) 0.1232(3) 0.0562(10) Uani d . 1 . .
C C2 0.0151(10) 0.2381(7) 0.0948(8) 0.0619(12) Uani d PGDU 0.50 A -1
C C3 -0.0557(10) 0.2524(8) 0.1254(7) 0.067(3) Uani d PGDU 0.50 A -1
H H3 -0.1010 0.2079 0.1593 0.081 Uiso calc PR 0.50 A -1
C C4 -0.0589(8) 0.3333(8) 0.1052(7) 0.093(2) Uani d PGDU 0.50 A -1
H H4 -0.1063 0.3429 0.1256 0.112 Uiso calc PR 0.50 A -1
C C5 0.0088(7) 0.3998(6) 0.0544(6) 0.089(2) Uani d PGDU 0.50 A -1
C C6 0.0796(6) 0.3854(6) 0.0238(6) 0.082(3) Uani d PGDU 0.50 A -1
H H6 0.1249 0.4299 -0.0102 0.098 Uiso calc PR 0.50 A -1
C C7 0.0828(7) 0.3046(7) 0.0440(7) 0.075(3) Uani d PGDU 0.50 A -1
H H7 0.1302 0.2950 0.0235 0.090 Uiso calc PR 0.50 A -1
C C8 0.0007(10) 0.4825(8) 0.0363(10) 0.093(4) Uani d PDU 0.50 A -1
H H8 -0.0345 0.4954 0.0723 0.111 Uiso calc PR 0.50 A -1
C C9 -0.0115(10) 0.7608(7) -0.1007(7) 0.0619(12) Uani d PGDU 0.50 . -1
C C10 0.0439(11) 0.7353(9) -0.1452(6) 0.067(3) Uani d PGDU 0.50 A -1
H H10 0.0710 0.7665 -0.1926 0.081 Uiso calc PR 0.50 . -1
C C11 0.0588(9) 0.6631(8) -0.1190(7) 0.093(2) Uani d PGDU 0.50 A -1
H H11 0.0959 0.6460 -0.1488 0.112 Uiso calc PR 0.50 . -1
C C12 0.0183(6) 0.6164(6) -0.0482(6) 0.089(2) Uani d PGDU 0.50 A -1
C C13 -0.0372(6) 0.6420(6) -0.0037(5) 0.082(3) Uani d PGDU 0.50 A -1
H H13 -0.0643 0.6108 0.0436 0.098 Uiso calc PR 0.50 . -1
C C14 -0.0521(8) 0.7141(7) -0.0300(7) 0.075(3) Uani d PGDU 0.50 A -1
H H14 -0.0891 0.7312 -0.0002 0.090 Uiso calc PR 0.50 . -1
C C15 0.0362(10) 0.5416(8) -0.0237(11) 0.093(4) Uani d PD 0.50 A -1
H H15 0.0792 0.5344 -0.0550 0.111 Uiso calc PR 0.50 A -1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1w Mn1 O1 . 2 96.64(10)
O1w Mn1 O1 . . 96.64(10)
O1 Mn1 O1 2 . 118.68(4)
O1w Mn1 O1 . 3 96.64(10)
O1 Mn1 O1 2 3 118.68(4)
O1 Mn1 O1 . 3 118.68(4)
O2 Mn2 O2 . 10 180.00(17)
O2 Mn2 O2 . 12 92.85(14)
O2 Mn2 O2 10 12 87.15(14)
O2 Mn2 O2 . 2 87.15(14)
O2 Mn2 O2 10 2 92.85(14)
O2 Mn2 O2 12 2 92.85(14)
O2 Mn2 O2 . 11 92.85(14)
O2 Mn2 O2 10 11 87.15(14)
O2 Mn2 O2 12 11 87.15(14)
O2 Mn2 O2 2 11 180.0
O2 Mn2 O2 . 3 87.15(14)
O2 Mn2 O2 10 3 92.85(14)
O2 Mn2 O2 12 3 180.00(17)
O2 Mn2 O2 2 3 87.15(14)
O2 Mn2 O2 11 3 92.85(14)
C1 O1 Mn1 . . 108.7(3)
C1 O2 Mn2 . . 133.7(3)
Mn1 O1w H1W . . 109.5
Mn1 O1w H2W . . 109.5
H1W O1w H2W . . 109.5
O2 C1 O1 . . 122.2(4)
O2 C1 C2 . . 117.2(6)
O1 C1 C2 . . 120.6(6)
O2 C1 C9 . 10_565 121.8(7)
O1 C1 C9 . 10_565 116.0(6)
C3 C2 C7 . . 120.0
C3 C2 C1 . . 117.7(9)
C7 C2 C1 . . 122.1(9)
C2 C3 C4 . . 120.0
C2 C3 H3 . . 120.0
C4 C3 H3 . . 120.0
C3 C4 C5 . . 120.0
C3 C4 H4 . . 120.0
C5 C4 H4 . . 120.0
C6 C5 C4 . . 120.0
C6 C5 C8 . . 123.3(5)
C4 C5 C8 . . 116.7(5)
C5 C6 C7 . . 120.0
C5 C6 H6 . . 120.0
C7 C6 H6 . . 120.0
C6 C7 C2 . . 120.0
C6 C7 H7 . . 120.0
C2 C7 H7 . . 120.0
C15 C8 C5 . . 129.1(7)
C15 C8 H8 . . 115.4
C5 C8 H8 . . 115.4
C10 C9 C14 . . 120.0
C10 C9 C1 . 10_565 120.8(9)
C14 C9 C1 . 10_565 118.9(9)
C11 C10 C9 . . 120.0
C11 C10 H10 . . 120.0
C9 C10 H10 . . 120.0
C10 C11 C12 . . 120.0
C10 C11 H11 . . 120.0
C12 C11 H11 . . 120.0
C13 C12 C11 . . 120.0
C13 C12 C15 . . 122.4(5)
C11 C12 C15 . . 117.6(5)
C14 C13 C12 . . 120.0
C14 C13 H13 . . 120.0
C12 C13 H13 . . 120.0
C13 C14 C9 . . 120.0
C13 C14 H14 . . 120.0
C9 C14 H14 . . 120.0
C8 C15 C12 . . 129.5(8)
C8 C15 H15 . . 115.3
C12 C15 H15 . . 115.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 2.075(3) yes
Mn1 O1 2 2.075(3) yes
Mn1 O1 3 2.075(3) yes
Mn1 O1w . 2.074(9) yes
Mn2 O2 . 2.158(3) yes
Mn2 O2 2 2.158(3) yes
Mn2 O2 3 2.158(3) yes
Mn2 O2 10 2.158(3) yes
Mn2 O2 11 2.158(3) yes
Mn2 O2 12 2.158(3) yes
O1 C1 . 1.261(6) ?
O2 C1 . 1.254(5) ?
O1w H1W . 0.8200 ?
O1w H2W . 0.8200 ?
C1 C2 . 1.482(9) ?
C1 C9 10_565 1.502(8) ?
C2 C3 . 1.3900 ?
C2 C7 . 1.3900 ?
C3 C4 . 1.3900 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.3900 ?
C4 H4 . 0.9300 ?
C5 C6 . 1.3900 ?
C5 C8 . 1.453(6) ?
C6 C7 . 1.3900 ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C15 . 1.315(8) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.3900 ?
C9 C14 . 1.3900 ?
C9 C1 10_565 1.502(8) ?
C10 C11 . 1.3900 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.3900 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.3900 ?
C12 C15 . 1.453(6) ?
C13 C14 . 1.3900 ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1w Mn1 O1 C1 . . 157.2(3)
O1 Mn1 O1 C1 2 . -101.5(3)
O1 Mn1 O1 C1 3 . 55.9(4)
O2 Mn2 O2 C1 10 . -12E1(4)
O2 Mn2 O2 C1 12 . 66.0(4)
O2 Mn2 O2 C1 2 . -26.7(5)
O2 Mn2 O2 C1 11 . 153.3(5)
O2 Mn2 O2 C1 3 . -114.0(4)
Mn2 O2 C1 O1 . . 78.4(6)
Mn2 O2 C1 C2 . . -102.4(7)
Mn2 O2 C1 C9 . 10_565 -102.6(7)
Mn1 O1 C1 O2 . . -4.5(5)
Mn1 O1 C1 C2 . . 176.4(6)
Mn1 O1 C1 C9 . 10_565 176.5(6)
O2 C1 C2 C3 . . 154.0(5)
O1 C1 C2 C3 . . -26.9(8)
C9 C1 C2 C3 10_565 . -28(12)
O2 C1 C2 C7 . . -30.9(9)
O1 C1 C2 C7 . . 148.3(6)
C9 C1 C2 C7 10_565 . 147(12)
C7 C2 C3 C4 . . 0.0
C1 C2 C3 C4 . . 175.2(9)
C2 C3 C4 C5 . . 0.0
C3 C4 C5 C6 . . 0.0
C3 C4 C5 C8 . . -179.9(3)
C4 C5 C6 C7 . . 0.0
C8 C5 C6 C7 . . 179.8(3)
C5 C6 C7 C2 . . 0.0
C3 C2 C7 C6 . . 0.0
C1 C2 C7 C6 . . -175.0(9)
C6 C5 C8 C15 . . 20.6(12)
C4 C5 C8 C15 . . -159.6(11)
C14 C9 C10 C11 . . 0.0
C1 C9 C10 C11 10_565 . 173.2(9)
C9 C10 C11 C12 . . 0.0
C10 C11 C12 C13 . . 0.0
C10 C11 C12 C15 . . -180.0(3)
C11 C12 C13 C14 . . 0.0
C15 C12 C13 C14 . . 180.0(3)
C12 C13 C14 C9 . . 0.0
C10 C9 C14 C13 . . 0.0
C1 C9 C14 C13 10_565 . -173.3(9)
C5 C8 C15 C12 . . 170.6(8)
C13 C12 C15 C8 . . 6.1(12)
C11 C12 C15 C8 . . -174.0(11)
