#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/02/4060217.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_4060217
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
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8962(14)
_cell_length_b                   8.3888(9)
_cell_length_c                   11.6442(13)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1259.7(2)
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7047
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0706P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                2606
_reflns_number_total             2795
_reflns_threshold_expression     >2sigma(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_database_code               4060217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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 0.53471(5) 0.13727(7) 0.21804(6) 0.01174(17) Uani 1 1 d . . .
Mn2 Mn 0.69702(5) -0.12624(7) 0.35106(6) 0.01230(17) Uani 1 1 d . . .
Mn3 Mn 0.62330(5) 0.50183(7) 0.28016(8) 0.01411(16) Uani 1 1 d . . .
O12 O 0.4762(3) 0.3693(3) 0.2713(4) 0.0195(7) Uani 1 1 d . . .
O11 O 0.6569(3) 0.3573(4) 0.4308(4) 0.0226(8) Uani 1 1 d . . .
O10 O 0.6238(3) 0.1072(4) 0.3778(3) 0.0170(7) Uani 1 1 d . . .
O9 O 0.7645(3) -0.3598(3) 0.2991(3) 0.0190(7) Uani 1 1 d . . .
O8 O 0.5860(3) 0.6563(4) 0.1345(4) 0.0239(8) Uani 1 1 d . . .
O7 O 0.6116(3) -0.0919(4) 0.1891(3) 0.0178(8) Uani 1 1 d . . .
O6 O 0.7529(3) -0.1127(4) 0.5227(4) 0.0264(9) Uani 1 1 d . . .
O5 O 0.4880(3) 0.1730(4) 0.0437(3) 0.0223(8) Uani 1 1 d . . .
C6 C 0.7845(3) -0.2212(5) 0.5834(4) 0.0169(10) Uani 1 1 d . . .
H6 H 0.7713 -0.3260 0.5587 0.020 Uiso 1 1 calc R . .
O4 O 0.8453(3) -0.0374(4) 0.2984(4) 0.0280(9) Uani 1 1 d . . .
C5 C 0.8586(3) -0.3990(5) 0.2831(5) 0.0186(9) Uani 1 1 d . . .
H5 H 0.9085 -0.3173 0.2856 0.022 Uiso 1 1 calc R . .
O3 O 0.3897(3) 0.0350(4) 0.2646(4) 0.0238(8) Uani 1 1 d . . .
O2 O 0.6665(2) 0.2957(4) 0.1770(3) 0.0158(7) Uani 1 1 d . . .
C4 C 0.6585(4) 0.2123(6) 0.4463(5) 0.0201(10) Uani 1 1 d . . .
H4 H 0.6881 0.1759 0.5152 0.024 Uiso 1 1 calc R . .
O1 O 0.5784(2) -0.3027(4) 0.3952(3) 0.0155(7) Uani 1 1 d . . .
C3 C 0.4743(4) 0.2959(6) -0.0122(4) 0.0178(10) Uani 1 1 d . . .
H3 H 0.5044 0.3905 0.0151 0.021 Uiso 1 1 calc R . .
C2 C 0.5833(4) 0.8004(6) 0.1175(4) 0.0195(10) Uani 1 1 d . . .
H2 H 0.5584 0.8349 0.0459 0.023 Uiso 1 1 calc R . .
C1 C 0.3816(4) 0.4025(5) 0.2897(5) 0.0215(11) Uani 1 1 d . . .
H1 H 0.3353 0.3165 0.2972 0.026 Uiso 1 1 calc R . .
