#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001219.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_7001219
loop_
_publ_author_name
'Lytvynenko, Anton S.'
'Kolotilov, Sergey V.'
'Cador, Olivier'
'Gavrilenko, Konstantin S.'
'Golhen, Stéphane'
'Ouahab, Lahcène'
'Pavlishchuk, Vitaly V.'
_publ_section_title
;
 Porous 2D coordination polymeric formate built up by Mn(ii) linking of
 Fe3O units: influence of guest molecules on magnetic properties
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3503
_journal_page_last               3509
_journal_paper_doi               10.1039/b900359b
_journal_year                    2009
_chemical_formula_moiety         '[Mn(H2O)3 Fe3O(CO2H)9], 3.5 CO2H2'
_chemical_formula_sum            'C12.5 H22 Fe3 Mn O29'
_chemical_formula_weight         858.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.369(5)
_cell_length_b                   12.369(5)
_cell_length_c                   12.992(5)
_cell_measurement_reflns_used    12857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1721.4(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kappa CCD'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6483
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.309
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3273
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0531
_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)+(0.0983P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                2699
_reflns_number_total             3273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900359b.txt
_cod_data_source_block           1tiers
_cod_original_formula_sum        'C12.50 H22 Fe3 Mn O29'
_cod_database_code               7001219
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, 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
C1 C 0.0736(4) 0.2394(4) 0.8032(4) 0.0488(9) Uani 1 1 d . . .
H1 H 0.0909 0.2940 0.7483 0.059 Uiso 1 1 calc R . .
C2 C 0.0731(4) 0.2360(5) 1.0931(4) 0.0521(10) Uani 1 1 d . . .
H2 H 0.0891 0.2889 1.1490 0.062 Uiso 1 1 calc R . .
C3 C -0.3163(4) 0.1158(4) 1.0111(3) 0.0446(8) Uani 1 1 d . . .
H3 H -0.3304 0.0654 1.0684 0.054 Uiso 1 1 calc R . .
C4 C -0.0652(7) 0.4103(6) 1.2322(5) 0.0820(18) Uani 1 1 d . . .
H4 H -0.0455 0.3774 1.2889 0.098 Uiso 1 1 calc R . .
O1 O 0.0000 0.0000 0.9467(4) 0.0351(7) Uani 1 3 d S . .
O2 O -0.0372(3) 0.1841(3) 0.8367(3) 0.0554(8) Uani 1 1 d . . .
O3 O 0.1607(3) 0.2282(3) 0.8359(3) 0.0563(8) Uani 1 1 d . . .
O4 O -0.0355(4) 0.1814(3) 1.0604(3) 0.0603(9) Uani 1 1 d . . .
O5 O -0.2282(3) -0.0653(3) 1.0597(3) 0.0579(9) Uani 1 1 d . . .
O6 O -0.2459(3) 0.1156(2) 0.9415(3) 0.0485(6) Uani 1 1 d . . .
O7 O -0.3682(3) 0.1801(3) 1.0074(3) 0.0481(6) Uani 1 1 d . . .
O8 O -0.2121(3) 0.2975(3) 0.8030(3) 0.0590(8) Uani 1 1 d . . .
O9 O -0.1594(5) 0.3349(4) 1.1759(4) 0.0860(13) Uani 1 1 d . . .
H9 H -0.2115 0.3574 1.1758 0.129 Uiso 1 1 calc R . .
O10 O 0.0023(6) 0.4810(5) 0.7160(5) 0.106(2) Uani 1 1 d . . .
Mn1 Mn -0.3333 0.3333 0.89979(8) 0.0411(2) Uani 1 3 d S . .
Fe1 Fe -0.12126(4) 0.05277(4) 0.94743(6) 0.03880(16) Uani 1 1 d . . .
O1S O 0.226(2) 0.672(3) 0.989(2) 0.152(10) Uani 0.33 1 d P A 1
C2S C 0.349(3) 0.776(2) 0.995(4) 0.078(10) Uani 0.17 1 d P . 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'
Fe Fe 0.3463 0.8444 '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
O3 C1 O2 126.4(4) . . ?
O4 C2 O5 127.3(4) . 4 ?
O7 C3 O6 123.4(4) . . ?
O10 C4 O9 124.0(5) 2_565 . ?
Fe1 O1 Fe1 119.997(3) 4 . ?
Fe1 O1 Fe1 119.997(3) 4 3 ?
Fe1 O1 Fe1 119.997(3) . 3 ?
C1 O2 Fe1 131.4(3) . . ?
C1 O3 Fe1 133.2(3) . 4 ?
C2 O4 Fe1 132.5(3) . . ?
C2 O5 Fe1 131.4(3) 3 . ?
C3 O6 Fe1 128.9(3) . . ?
C3 O7 Mn1 128.8(3) . . ?
O8 Mn1 O8 89.68(14) . 4_455 ?
O8 Mn1 O8 89.68(14) . 3_565 ?
O8 Mn1 O8 89.68(14) 4_455 3_565 ?
O8 Mn1 O7 92.85(11) . . ?
O8 Mn1 O7 92.90(14) 4_455 . ?
O8 Mn1 O7 176.40(14) 3_565 . ?
O8 Mn1 O7 92.90(14) . 3_565 ?
O8 Mn1 O7 176.40(14) 4_455 3_565 ?
O8 Mn1 O7 92.85(11) 3_565 3_565 ?
O7 Mn1 O7 84.47(14) . 3_565 ?
O8 Mn1 O7 176.40(14) . 4_455 ?
O8 Mn1 O7 92.85(11) 4_455 4_455 ?
O8 Mn1 O7 92.90(14) 3_565 4_455 ?
O7 Mn1 O7 84.47(14) . 4_455 ?
O7 Mn1 O7 84.47(14) 3_565 4_455 ?
O1 Fe1 O5 95.66(14) . . ?
O1 Fe1 O3 94.67(13) . 3 ?
O5 Fe1 O3 91.99(14) . 3 ?
O1 Fe1 O2 95.44(14) . . ?
O5 Fe1 O2 168.85(13) . . ?
O3 Fe1 O2 88.04(17) 3 . ?
O1 Fe1 O4 94.56(15) . . ?
O5 Fe1 O4 86.64(17) . . ?
O3 Fe1 O4 170.77(13) 3 . ?
O2 Fe1 O4 91.54(14) . . ?
O1 Fe1 O6 176.82(15) . . ?
O5 Fe1 O6 87.50(13) . . ?
O3 Fe1 O6 84.99(14) 3 . ?
O2 Fe1 O6 81.39(13) . . ?
O4 Fe1 O6 85.83(14) . . ?
C2S O1S C2S 112(2) 3_665 . ?
O1S C2S O1S 127(2) 4_565 . ?
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
C1 O3 1.230(5) . ?
C1 O2 1.265(5) . ?
C2 O4 1.238(6) . ?
C2 O5 1.240(6) 4 ?
C3 O7 1.248(4) . ?
C3 O6 1.256(5) . ?
C4 O10 1.188(8) 2_565 ?
C4 O9 1.295(8) . ?
O1 Fe1 1.9117(9) 4 ?
O1 Fe1 1.9117(9) . ?
O1 Fe1 1.9117(9) 3 ?
O2 Fe1 2.025(3) . ?
O3 Fe1 2.023(3) 4 ?
O4 Fe1 2.030(3) . ?
O5 C2 1.240(6) 3 ?
O5 Fe1 2.020(3) . ?
O6 Fe1 2.047(3) . ?
O7 Mn1 2.217(3) . ?
O8 Mn1 2.166(3) . ?
O10 C4 1.188(8) 2_564 ?
Mn1 O8 2.166(3) 4_455 ?
Mn1 O8 2.166(3) 3_565 ?
Mn1 O7 2.217(3) 3_565 ?
Mn1 O7 2.217(3) 4_455 ?
Fe1 O3 2.023(3) 3 ?
O1S C2S 1.21(4) 3_665 ?
O1S C2S 1.42(4) . ?
C2S O1S 1.21(4) 4_565 ?
