#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:16:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180131 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102945.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_7102945
loop_
_publ_author_name
'Mahata, Partha'
'Sen, Diptiman'
'Natarajan, Srinivasan'
_publ_section_title
;
 A three-dimensional metal-organic framework with a distorted Kagome
 related layer showing canted antiferromagnetic behaviour.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1278
_journal_page_last               1280
_journal_paper_doi               10.1039/b715314g
_journal_year                    2008
_chemical_formula_sum            'C18 H6 Mn3 O12'
_chemical_formula_weight         579.04
_chemical_name_common            'Manganese Carboxylate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.029(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.314(3)
_cell_length_b                   6.5962(16)
_cell_length_c                   11.391(3)
_cell_measurement_reflns_used    1853
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.18
_cell_volume                     793.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6663
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_max  0.8290
_exptl_absorpt_correction_T_min  0.7588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0337
_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)+(0.0263P)²+0.9220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1600
_reflns_number_total             1853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715314g.txt
_cod_data_source_block           Compound(I)
_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_sg_symbol_H-M      P21/n
_cod_database_code               7102945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.32208(4) 0.21367(7) 0.22612(4) 0.01751(12) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.0000 0.5000 0.01318(14) Uani 1 2 d S . .
O1 O 0.00119(18) 0.3227(3) 0.71336(19) 0.0243(5) Uani 1 1 d . . .
O2 O 0.23396(18) 0.4976(3) 0.42370(17) 0.0228(4) Uani 1 1 d . . .
O3 O 0.38228(18) 0.2689(3) 0.43618(17) 0.0180(4) Uani 1 1 d . . .
O4 O 0.61155(17) 0.1855(3) 0.66001(17) 0.0193(4) Uani 1 1 d . . .
O5 O 0.66184(17) 0.4540(3) 0.77886(17) 0.0191(4) Uani 1 1 d . . .
O6 O 0.11929(19) 0.3837(3) 0.91321(18) 0.0248(5) Uani 1 1 d . . .
C1 C 0.2249(2) 0.3475(4) 0.7717(2) 0.0150(5) Uani 1 1 d . . .
C2 C 0.3405(3) 0.3414(4) 0.8701(2) 0.0190(6) Uani 1 1 d . . .
H2 H 0.3435 0.3381 0.9528 0.023 Uiso 1 1 calc R . .
C3 C 0.4506(3) 0.3401(4) 0.8454(2) 0.0190(6) Uani 1 1 d . . .
H3 H 0.5278 0.3395 0.9122 0.023 Uiso 1 1 calc R . .
C4 C 0.4498(2) 0.3398(4) 0.7223(2) 0.0135(5) Uani 1 1 d . . .
C5 C 0.3332(2) 0.3518(4) 0.6216(2) 0.0128(5) Uani 1 1 d . . .
C6 C 0.2224(2) 0.3578(4) 0.6488(2) 0.0154(5) Uani 1 1 d . . .
H6 H 0.1448 0.3690 0.5831 0.018 Uiso 1 1 calc R . .
C7 C 0.1056(3) 0.3515(4) 0.8010(3) 0.0181(6) Uani 1 1 d . . .
C8 C 0.5792(2) 0.3287(4) 0.7165(2) 0.0145(5) Uani 1 1 d . . .
C9 C 0.3167(2) 0.3749(4) 0.4842(2) 0.0141(5) Uani 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'
K K 0.2009 0.2494 '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
O1 Mn1 O2 83.42(8) 4_665 2_545 ?
O1 Mn1 O5 91.23(8) 4_665 3_666 ?
O2 Mn1 O5 130.30(8) 2_545 3_666 ?
O1 Mn1 O3 99.18(7) 4_665 . ?
O2 Mn1 O3 147.08(8) 2_545 . ?
O5 Mn1 O3 82.59(7) 3_666 . ?
O1 Mn1 O4 156.12(8) 4_665 4_565 ?
O2 Mn1 O4 87.50(7) 2_545 4_565 ?
O5 Mn1 O4 77.94(7) 3_666 4_565 ?
O3 Mn1 O4 100.41(7) . 4_565 ?
O1 Mn1 O5 143.87(7) 4_665 4_565 ?
O2 Mn1 O5 81.77(7) 2_545 4_565 ?
O5 Mn1 O5 123.18(6) 3_666 4_565 ?
O3 Mn1 O5 77.05(7) . 4_565 ?
O4 Mn1 O5 55.19(6) 4_565 4_565 ?
O6 Mn2 O6 180.0 2_546 4_665 ?
O6 Mn2 O3 92.04(8) 2_546 . ?
O6 Mn2 O3 87.96(8) 4_665 . ?
O6 Mn2 O3 87.96(8) 2_546 3_656 ?
O6 Mn2 O3 92.04(8) 4_665 3_656 ?
O3 Mn2 O3 180.0 . 3_656 ?
O6 Mn2 O4 95.11(8) 2_546 . ?
O6 Mn2 O4 84.89(8) 4_665 . ?
O3 Mn2 O4 85.61(7) . . ?
O3 Mn2 O4 94.39(7) 3_656 . ?
O6 Mn2 O4 84.89(8) 2_546 3_656 ?
O6 Mn2 O4 95.11(8) 4_665 3_656 ?
O3 Mn2 O4 94.39(7) . 3_656 ?
O3 Mn2 O4 85.61(7) 3_656 3_656 ?
O4 Mn2 O4 180.0 . 3_656 ?
C7 O1 Mn1 128.15(19) . 4_566 ?
C9 O2 Mn1 145.66(18) . 2 ?
C9 O3 Mn2 133.00(16) . . ?
C9 O3 Mn1 122.62(16) . . ?
Mn2 O3 Mn1 97.88(7) . . ?
C8 O4 Mn2 130.95(16) . . ?
C8 O4 Mn1 94.09(15) . 4_666 ?
Mn2 O4 Mn1 130.53(8) . 4_666 ?
C8 O5 Mn1 133.66(17) . 3_666 ?
C8 O5 Mn1 91.79(16) . 4_666 ?
Mn1 O5 Mn1 112.28(8) 3_666 4_666 ?
C7 O6 Mn2 133.14(19) . 2_556 ?
C2 C1 C6 119.3(2) . . ?
C2 C1 C7 118.9(2) . . ?
C6 C1 C7 121.8(2) . . ?
C3 C2 C1 119.8(2) . . ?
C2 C3 C4 121.7(2) . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 C8 113.0(2) . . ?
C5 C4 C8 128.0(2) . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 C9 116.1(2) . . ?
C4 C5 C9 125.4(2) . . ?
C1 C6 C5 121.7(2) . . ?
O6 C7 O1 125.1(3) . . ?
O6 C7 C1 116.0(2) . . ?
O1 C7 C1 118.9(2) . . ?
O5 C8 O4 118.9(2) . . ?
O5 C8 C4 119.0(2) . . ?
O4 C8 C4 121.7(2) . . ?
O2 C9 O3 123.9(2) . . ?
O2 C9 C5 115.3(2) . . ?
O3 C9 C5 120.8(2) . . ?
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 O1 2.097(2) 4_665 ?
Mn1 O2 2.1376(19) 2_545 ?
Mn1 O5 2.202(2) 3_666 ?
Mn1 O3 2.2700(19) . ?
Mn1 O4 2.3229(19) 4_565 ?
Mn1 O5 2.3776(19) 4_565 ?
Mn2 O6 2.0845(19) 2_546 ?
Mn2 O6 2.0845(19) 4_665 ?
Mn2 O3 2.1804(19) . ?
Mn2 O3 2.1804(19) 3_656 ?
Mn2 O4 2.1819(19) . ?
Mn2 O4 2.1819(19) 3_656 ?
O1 C7 1.257(3) . ?
O1 Mn1 2.097(2) 4_566 ?
O2 C9 1.243(3) . ?
O2 Mn1 2.1376(19) 2 ?
O3 C9 1.276(3) . ?
O4 C8 1.269(3) . ?
O4 Mn1 2.3229(19) 4_666 ?
O5 C8 1.259(3) . ?
O5 Mn1 2.202(2) 3_666 ?
O5 Mn1 2.3776(19) 4_666 ?
O6 C7 1.249(3) . ?
O6 Mn2 2.0845(19) 2_556 ?
C1 C2 1.385(4) . ?
C1 C6 1.391(4) . ?
C1 C7 1.503(4) . ?
C2 C3 1.373(4) . ?
C3 C4 1.398(3) . ?
C4 C5 1.406(3) . ?
C4 C8 1.491(4) . ?
C5 C6 1.396(4) . ?
C5 C9 1.516(3) . ?
