#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060215.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_4060215
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            'C3.33 H4.67 Mn O4.67'
_chemical_formula_weight         174.35
_chemical_name_common            'manganese(II) formate dioxane solvate'
_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                 91.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.715(2)
_cell_length_b                   10.248(2)
_cell_length_c                   15.159(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1819.0(7)
_diffrn_ambient_temperature      223(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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10840
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'T_min/T_max  = 0.084121'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.112
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0448P)²+4.0229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                3731
_reflns_number_total             4370
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4060215
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 0.75691(4) 0.07694(5) 0.13214(3) 0.01759(14) Uani 1 1 d . . .
Mn2 Mn 0.76155(5) 0.38794(5) 0.19035(3) 0.02043(14) Uani 1 1 d . . .
Mn3 Mn 0.5000 0.0000 0.0000 0.02288(18) Uani 1 2 d S . .
Mn4 Mn 1.0000 0.0000 0.0000 0.02418(19) Uani 1 2 d S . .
O1 O 0.8504(2) -0.0845(2) 0.19504(16) 0.0246(5) Uani 1 1 d . . .
O1D O 0.1739(6) 0.6026(8) 0.1527(9) 0.199(5) Uani 1 1 d . . .
O2 O 0.6276(2) -0.0118(2) 0.21471(16) 0.0240(5) Uani 1 1 d . . .
O2D O 0.3923(7) 0.5228(9) 0.1567(10) 0.190(5) Uani 1 1 d . . .
O3 O 0.8061(2) 0.1955(2) 0.24953(15) 0.0244(5) Uani 1 1 d . . .
O4 O 0.6875(2) -0.0254(3) 0.01941(16) 0.0257(5) Uani 1 1 d . . .
O5 O 0.6560(2) 0.2554(2) 0.11025(15) 0.0240(5) Uani 1 1 d . . .
O6 O 0.6933(3) 0.5614(3) 0.13431(17) 0.0314(6) Uani 1 1 d . . .
O7 O 0.9020(2) 0.1554(2) 0.06488(16) 0.0259(5) Uani 1 1 d . . .
O8 O 0.5148(3) 0.2088(3) 0.0130(2) 0.0374(7) Uani 1 1 d . . .
O9 O 0.8982(2) 0.3662(3) 0.10213(18) 0.0325(6) Uani 1 1 d . . .
O10 O 1.1546(2) 0.0989(3) 0.0419(2) 0.0374(7) Uani 1 1 d . . .
O11 O 0.4635(2) -0.0144(3) 0.13787(19) 0.0405(7) Uani 1 1 d . . .
O12 O 1.0060(3) -0.1182(3) 0.1172(2) 0.0434(8) Uani 1 1 d . . .
C1 C 0.5204(3) -0.0242(4) 0.2059(2) 0.0309(8) Uani 1 1 d . . .
H1 H 0.4807 -0.0429 0.2574 0.037 Uiso 1 1 calc R . .
C1D C 0.2199(9) 0.4868(11) 0.1014(7) 0.114(3) Uani 1 1 d . . .
H1DA H 0.1642 0.4154 0.1004 0.137 Uiso 1 1 calc R . .
H1DB H 0.2335 0.5126 0.0404 0.137 Uiso 1 1 calc R . .
C2 C 0.9375(4) 0.2724(4) 0.0622(3) 0.0341(9) Uani 1 1 d . . .
H2 H 0.9998 0.2891 0.0262 0.041 Uiso 1 1 calc R . .
C2D C 0.3145(14) 0.4487(16) 0.1397(15) 0.248(12) Uani 1 1 d . . .
H2DA H 0.2941 0.4078 0.1955 0.297 Uiso 1 1 calc R . .
H2DB H 0.3453 0.3794 0.1028 0.297 Uiso 1 1 calc R . .
C3 C 0.9438(4) -0.1410(4) 0.1787(3) 0.0334(9) Uani 1 1 d . . .
H3 H 0.9678 -0.2072 0.2180 0.040 Uiso 1 1 calc R . .
C3D C 0.3520(11) 0.6289(15) 0.2063(8) 0.157(5) Uani 1 1 d . . .
H3DA H 0.3357 0.5997 0.2662 0.188 Uiso 1 1 calc R . .
H3DB H 0.4108 0.6968 0.2107 0.188 Uiso 1 1 calc R . .
C4 C 0.8235(3) 0.1681(4) 0.3309(2) 0.0272(8) Uani 1 1 d . . .
H4 H 0.8517 0.2354 0.3676 0.033 Uiso 1 1 calc R . .
C4D C 0.2563(13) 0.6782(13) 0.1673(16) 0.267(13) Uani 1 1 d . . .
H4DA H 0.2296 0.7497 0.2042 0.321 Uiso 1 1 calc R . .
H4DB H 0.2772 0.7163 0.1107 0.321 Uiso 1 1 calc R . .
C5 C 0.7418(3) -0.0909(4) -0.0367(3) 0.0310(8) Uani 1 1 d . . .
H5 H 0.6977 -0.1381 -0.0786 0.037 Uiso 1 1 calc R . .
C6 C 0.5724(3) 0.2858(4) 0.0583(3) 0.0307(8) Uani 1 1 d . . .
H6 H 0.5531 0.3747 0.0542 0.037 Uiso 1 1 calc R . .
