#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:23:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180137 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/34/7103407.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_7103407
loop_
_publ_author_name
'Kim, Hyunuk'
'Samsonenko, Denis G'
'Yoon, Minyoung'
'Yoon, Ji Woong'
'Hwang, Young Kyu'
'Chang, Jong-San'
'Kim, Kimoon'
_publ_section_title
;
 Temperature-triggered gate opening for gas adsorption in microporous
 manganese formate.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4697
_journal_page_last               4699
_journal_paper_doi               10.1039/b811087e
_journal_year                    2008
_chemical_formula_moiety         'C2 H2 Mn O4'
_chemical_formula_sum            'C2 H2 Mn O4'
_chemical_formula_weight         144.98
_chemical_name_common            'Mn(II) Formate'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.7190(10)
_cell_length_b                   10.1720(10)
_cell_length_c                   14.9200(10)
_cell_measurement_reflns_used    2720
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.72
_cell_volume                     1777.9(3)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  'Materials Studio 4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         'PAL 4A MXW Beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73000
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5171
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  0.6571
_exptl_absorpt_correction_T_min  0.4389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0051(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0497
_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)+(0.0960P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                2578
_reflns_number_total             2720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811087e.txt
_cod_data_source_block           p21_n4
_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      P2(1)/n
_cod_database_code               7103407
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 0.25720(3) 0.07996(4) 0.13103(3) 0.0049(2) Uani 1 1 d . . .
Mn2 Mn 0.0000 0.0000 0.0000 0.0073(2) Uani 1 2 d S . .
Mn3 Mn 0.26022(3) 0.39428(4) 0.18633(3) 0.0059(2) Uani 1 1 d . . .
Mn4 Mn 0.5000 0.0000 0.0000 0.0077(2) Uani 1 2 d S . .
O1 O 0.12812(16) -0.00518(17) 0.21838(14) 0.0086(5) Uani 1 1 d . . .
O2 O 0.15410(16) 0.25853(19) 0.10661(12) 0.0086(5) Uani 1 1 d . . .
O3 O 0.30597(16) 0.20189(18) 0.24784(12) 0.0087(4) Uani 1 1 d . . .
O4 O 0.40051(16) 0.15920(18) 0.06094(13) 0.0095(5) Uani 1 1 d . . .
O5 O 0.35110(16) -0.08091(18) 0.19631(14) 0.0094(5) Uani 1 1 d . . .
O6 O 0.18523(16) -0.02960(19) 0.02058(13) 0.0086(4) Uani 1 1 d . . .
O7 O -0.03732(17) 0.0051(2) 0.14109(14) 0.0153(5) Uani 1 1 d . . .
O8 O 0.02117(17) 0.2113(2) 0.00064(13) 0.0139(5) Uani 1 1 d . . .
O9 O 0.39282(17) 0.37387(19) 0.09274(14) 0.0123(5) Uani 1 1 d . . .
O10 O 0.51341(18) -0.1099(2) 0.12354(14) 0.0162(5) Uani 1 1 d . . .
O11 O 0.34693(17) -0.1073(2) -0.03505(15) 0.0149(5) Uani 1 1 d . . .
O12 O 0.31669(18) 0.0677(2) 0.36683(13) 0.0120(5) Uani 1 1 d . . .
C1 C 0.0201(3) -0.0114(3) 0.2108(2) 0.0115(7) Uani 1 1 d . . .
H1 H -0.0203 -0.0305 0.2636 0.014 Uiso 1 1 calc R . .
C2 C 0.0777(2) 0.2885(3) 0.04717(19) 0.0129(6) Uani 1 1 d . . .
H2 H 0.0631 0.3794 0.0381 0.015 Uiso 1 1 calc R . .
C3 C 0.3298(2) 0.1752(3) 0.32951(18) 0.0107(6) Uani 1 1 d . . .
H3 H 0.3607 0.2444 0.3654 0.013 Uiso 1 1 calc R . .
C4 C 0.4338(2) 0.2785(3) 0.05456(19) 0.0120(6) Uani 1 1 d . . .
H4 H 0.4961 0.2950 0.0167 0.014 Uiso 1 1 calc R . .
C5 C 0.4483(2) -0.1329(3) 0.1854(2) 0.0138(7) Uani 1 1 d . . .
H5 H 0.4734 -0.1953 0.2291 0.017 Uiso 1 1 calc R . .
C6 C 0.2419(2) -0.1018(3) -0.0322(2) 0.0110(6) Uani 1 1 d . . .
H6 H 0.1995 -0.1561 -0.0728 0.013 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 -0.0020 0.0017 '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 -0.0041 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.2252 0.7704 '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
O6 Mn1 O4 96.71(7) . . ?
O6 Mn1 O5 97.83(7) . . ?
O4 Mn1 O5 96.12(7) . . ?
O6 Mn1 O1 89.33(7) . . ?
O4 Mn1 O1 171.95(8) . . ?
O5 Mn1 O1 77.72(7) . . ?
O6 Mn1 O3 171.79(7) . . ?
O4 Mn1 O3 89.11(7) . . ?
O5 Mn1 O3 87.26(7) . . ?
O1 Mn1 O3 85.46(7) . . ?
O6 Mn1 O2 95.67(7) . . ?
O4 Mn1 O2 92.43(7) . . ?
O5 Mn1 O2 163.05(7) . . ?
O1 Mn1 O2 92.27(7) . . ?
O3 Mn1 O2 78.24(7) . . ?
O7 Mn2 O7 180.00(10) . 3 ?
O7 Mn2 O8 90.11(8) . 3 ?
O7 Mn2 O8 89.89(8) 3 3 ?
O7 Mn2 O8 89.89(8) . . ?
O7 Mn2 O8 90.11(8) 3 . ?
O8 Mn2 O8 180.00(11) 3 . ?
O7 Mn2 O6 95.28(7) . . ?
O7 Mn2 O6 84.72(7) 3 . ?
O8 Mn2 O6 88.70(7) 3 . ?
O8 Mn2 O6 91.30(7) . . ?
O7 Mn2 O6 84.72(7) . 3 ?
O7 Mn2 O6 95.28(7) 3 3 ?
O8 Mn2 O6 91.30(7) 3 3 ?
O8 Mn2 O6 88.70(7) . 3 ?
O6 Mn2 O6 180.0 . 3 ?
O12 Mn3 O9 98.40(8) 2 . ?
O12 Mn3 O1 95.50(7) 2 2 ?
O9 Mn3 O1 92.17(8) . 2 ?
O12 Mn3 O2 95.27(7) 2 . ?
O9 Mn3 O2 89.78(7) . . ?
O1 Mn3 O2 168.65(7) 2 . ?
O12 Mn3 O3 168.81(8) 2 . ?
O9 Mn3 O3 90.73(7) . . ?
O1 Mn3 O3 90.58(7) 2 . ?
O2 Mn3 O3 78.22(7) . . ?
O12 Mn3 O5 87.01(8) 2 2 ?
O9 Mn3 O5 168.96(8) . 2 ?
O1 Mn3 O5 77.67(8) 2 2 ?
O2 Mn3 O5 99.36(7) . 2 ?
O3 Mn3 O5 85.12(7) . 2 ?
O11 Mn4 O11 180.00(11) 3_655 . ?
O11 Mn4 O10 90.81(8) 3_655 . ?
O11 Mn4 O10 89.19(8) . . ?
O11 Mn4 O10 89.19(8) 3_655 3_655 ?
O11 Mn4 O10 90.81(8) . 3_655 ?
O10 Mn4 O10 180.00(11) . 3_655 ?
O11 Mn4 O4 88.51(7) 3_655 . ?
O11 Mn4 O4 91.49(7) . . ?
O10 Mn4 O4 93.17(8) . . ?
O10 Mn4 O4 86.83(8) 3_655 . ?
O11 Mn4 O4 91.49(7) 3_655 3_655 ?
O11 Mn4 O4 88.51(7) . 3_655 ?
O10 Mn4 O4 86.83(8) . 3_655 ?
O10 Mn4 O4 93.17(8) 3_655 3_655 ?
O4 Mn4 O4 180.00(12) . 3_655 ?
C1 O1 Mn3 128.24(18) . 2_545 ?
C1 O1 Mn1 131.81(19) . . ?
Mn3 O1 Mn1 99.32(8) 2_545 . ?
C2 O2 Mn3 127.11(18) . . ?
C2 O2 Mn1 132.84(18) . . ?
Mn3 O2 Mn1 97.42(7) . . ?
C3 O3 Mn1 133.12(18) . . ?
C3 O3 Mn3 128.92(18) . . ?
Mn1 O3 Mn3 96.59(7) . . ?
C4 O4 Mn1 129.27(18) . . ?
C4 O4 Mn4 120.03(17) . . ?
Mn1 O4 Mn4 110.64(8) . . ?
C5 O5 Mn1 134.18(19) . . ?
C5 O5 Mn3 126.87(18) . 2_545 ?
Mn1 O5 Mn3 97.86(8) . 2_545 ?
C6 O6 Mn1 124.96(18) . . ?
C6 O6 Mn2 121.31(18) . . ?
Mn1 O6 Mn2 113.67(9) . . ?
C1 O7 Mn2 134.19(19) . . ?
C2 O8 Mn2 134.14(19) . . ?
C4 O9 Mn3 133.06(19) . . ?
C5 O10 Mn4 134.8(2) . . ?
C6 O11 Mn4 142.60(19) . . ?
C3 O12 Mn3 128.45(18) . 2_545 ?
O7 C1 O1 126.0(3) . . ?
O7 C1 H1 117.0 . . ?
O1 C1 H1 117.0 . . ?
O8 C2 O2 126.6(3) . . ?
O8 C2 H2 116.7 . . ?
O2 C2 H2 116.7 . . ?
O12 C3 O3 126.3(3) . . ?
O12 C3 H3 116.8 . . ?
O3 C3 H3 116.8 . . ?
O9 C4 O4 126.2(3) . . ?
O9 C4 H4 116.9 . . ?
O4 C4 H4 116.9 . . ?
O10 C5 O5 126.2(3) . . ?
O10 C5 H5 116.9 . . ?
O5 C5 H5 116.9 . . ?
O11 C6 O6 125.7(3) . . ?
O11 C6 H6 117.1 . . ?
O6 C6 H6 117.1 . . ?
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 O6 2.1433(19) . ?
Mn1 O4 2.1584(19) . ?
Mn1 O5 2.1861(19) . ?
Mn1 O1 2.201(2) . ?
Mn1 O3 2.2019(19) . ?
Mn1 O2 2.2064(19) . ?
Mn2 O7 2.162(2) . ?
Mn2 O7 2.162(2) 3 ?
Mn2 O8 2.164(2) 3 ?
Mn2 O8 2.164(2) . ?
Mn2 O6 2.2048(19) . ?
Mn2 O6 2.2048(19) 3 ?
Mn3 O12 2.125(2) 2 ?
Mn3 O9 2.127(2) . ?
Mn3 O1 2.1630(19) 2 ?
Mn3 O2 2.1881(19) . ?
Mn3 O3 2.2209(19) . ?
Mn3 O5 2.226(2) 2 ?
Mn4 O11 2.152(2) 3_655 ?
Mn4 O11 2.152(2) . ?
Mn4 O10 2.158(2) . ?
Mn4 O10 2.158(2) 3_655 ?
Mn4 O4 2.2058(19) . ?
Mn4 O4 2.2058(19) 3_655 ?
O1 C1 1.270(4) . ?
O1 Mn3 2.1630(19) 2_545 ?
O2 C2 1.280(3) . ?
O3 C3 1.272(3) . ?
O4 C4 1.279(3) . ?
O5 C5 1.270(4) . ?
O5 Mn3 2.226(2) 2_545 ?
O6 C6 1.276(4) . ?
O7 C1 1.235(4) . ?
O8 C2 1.229(4) . ?
O9 C4 1.229(3) . ?
O10 C5 1.236(4) . ?
O11 C6 1.234(4) . ?
O12 C3 1.239(3) . ?
O12 Mn3 2.125(2) 2_545 ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
