#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060216.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_4060216
loop_
_publ_author_name
'Danil N. Dybtsev'
'Hyungphil Chun'
'Sun Hong Yoon'
'Dongwoo Kim'
'Kimoon Kim'
_publ_section_title
;
Microporous Manganese Formate: A Simple Metal-Organic Porous Material
with High Framework Stability and Highly Selective Gas Sorption Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              32
_journal_page_last               33
_journal_paper_doi               10.1021/ja038678c
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C2 H2 Mn O4'
_chemical_formula_weight         144.97
_chemical_name_common            'manganese(II) formate'
_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                 91.439(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.7203(12)
_cell_length_b                   10.2070(11)
_cell_length_c                   14.9556(15)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1788.6(3)
_diffrn_ambient_temperature      243(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       omega-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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10530
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'T_min/T_max  = 0.100215'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0595
_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)+(0.0481P)²+2.5248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                3581
_reflns_number_total             4201
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4060216
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 0.25685(4) 0.92065(4) 0.13112(3) 0.01768(13) Uani 1 1 d . . .
Mn2 Mn 0.23978(4) 1.10714(5) 0.31304(3) 0.02038(14) Uani 1 1 d . . .
Mn3 Mn 0.0000 1.0000 0.0000 0.02406(18) Uani 1 2 d S . .
Mn4 Mn 0.5000 1.0000 0.0000 0.02505(19) Uani 1 2 d S . .
O1 O 0.3512(2) 1.0808(2) 0.19585(16) 0.0250(5) Uani 1 1 d . . .
O2 O 0.3156(2) 0.9340(2) 0.36588(16) 0.0332(6) Uani 1 1 d . . .
O3 O 0.1542(2) 0.7423(2) 0.10734(15) 0.0246(5) Uani 1 1 d . . .
O4 O 0.1859(2) 1.0290(2) 0.02059(16) 0.0266(5) Uani 1 1 d . . .
O5 O 0.3048(2) 0.7995(2) 0.24826(15) 0.0244(5) Uani 1 1 d . . .
O6 O 0.12778(19) 1.0074(2) 0.21772(16) 0.0242(5) Uani 1 1 d . . .
O7 O 0.4008(2) 0.8413(2) 0.06163(16) 0.0260(5) Uani 1 1 d . . .
O8 O -0.0211(2) 1.2097(3) -0.00299(19) 0.0385(7) Uani 1 1 d . . .
O9 O 0.1074(2) 1.1278(2) 0.40578(18) 0.0341(6) Uani 1 1 d . . .
O10 O -0.0357(2) 0.9984(3) 0.14099(18) 0.0394(7) Uani 1 1 d . . .
O11 O 0.6536(2) 0.8947(3) 0.0352(2) 0.0384(7) Uani 1 1 d . . .
O12 O 0.5124(2) 1.1094(3) 0.12303(19) 0.0432(7) Uani 1 1 d . . .
C1 C 0.4481(3) 1.1313(4) 0.1843(3) 0.0346(9) Uani 1 1 d . . .
H1 H 0.4735 1.1924 0.2274 0.042 Uiso 1 1 calc R . .
C2 C 0.4327(3) 0.7226(4) 0.0552(3) 0.0328(8) Uani 1 1 d . . .
H2 H 0.4932 0.7056 0.0168 0.039 Uiso 1 1 calc R . .
C3 C 0.3289(3) 0.8266(3) 0.3291(2) 0.0285(8) Uani 1 1 d . . .
H3 H 0.3598 0.7588 0.3646 0.034 Uiso 1 1 calc R . .
C4 C 0.0776(3) 0.7132(3) 0.0489(3) 0.0340(8) Uani 1 1 d . . .
H4 H 0.0628 0.6235 0.0400 0.041 Uiso 1 1 calc R . .
C5 C 0.0206(3) 1.0144(4) 0.2095(2) 0.0313(8) Uani 1 1 d . . .
H5 H -0.0197 1.0338 0.2615 0.038 Uiso 1 1 calc R . .
C6 C 0.2422(3) 1.1001(4) -0.0324(2) 0.0312(8) Uani 1 1 d . . .
H6 H 0.2003 1.1530 -0.0728 0.037 Uiso 1 1 calc R . .
