#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:01:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/56/7235654.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_7235654
loop_
_publ_author_name
'Liu, Jian-Qiang'
'Wu, Jian'
'Wang, Jun'
'Lu, Lu'
'Daiguebonne, Carole'
'Calvez, Guillaume'
'Guillou, Olivier'
'Sakiyama, Hiroshi'
'Weng, Ng Seik'
'Zeller, Matthias'
_publ_section_title
;
 Temperature identification on two 3D Mn(ii) metal--organic frameworks:
 syntheses, adsorption and magnetism
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              20605
_journal_paper_doi               10.1039/c4ra02609h
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'H4 N, Mn (C H O2)3'
_chemical_formula_sum            'C3 H7 Mn N O6'
_chemical_formula_weight         208.04
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3309(7)
_cell_length_b                   12.331
_cell_length_c                   12.331
_cell_measurement_temperature    293(2)
_cell_volume                     1874.96(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1659
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  0.8729
_exptl_absorpt_correction_T_min  0.7215
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         412
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0556
_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)+(0.1160P)²+5.4082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                394
_reflns_number_total             412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02609h2.cif
_cod_data_source_block           mn
_cod_original_cell_volume        1874.93(11)
_cod_database_code               7235654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'y, z, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'z, x, y'
'-z, x, -y'
'-z, -x, y'
'z, -x, -y'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'z+1/2, x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-y, -z, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'-z, -x, -y'
'z, -x, y'
'z, x, -y'
'-z, x, y'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+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 0.2500 0.2500 0.2500 0.0172(6) Uani 1 6 d S . .
O1 O 0.4101(2) 0.2023(3) 0.3103(3) 0.0361(9) Uani 1 1 d . . .
N1 N 0.5000 0.5000 0.5000 0.030(3) Uani 1 24 d SD . .
H11 H 0.5577 0.5408 0.5000 0.036 Uiso 0.08 2 d SPRD A -1
H12 H 0.4423 0.5408 0.5000 0.036 Uiso 0.08 2 d SPRD A -1
H13 H 0.5000 0.4592 0.5577 0.036 Uiso 0.08 2 d SPRD A -1
H14 H 0.5000 0.4592 0.4423 0.036 Uiso 0.08 2 d SPRD A -1
N2 N 0.3946(14) 0.0000 0.5000 0.038(3) Uani 0.50 4 d SPD . .
H21 H 0.4071 0.0311 0.5621 0.046 Uiso 0.13 1 d PRD B -1
H22 H 0.4382 -0.0549 0.4919 0.046 Uiso 0.13 1 d PRD B -1
H23 H 0.4052 0.0465 0.4479 0.046 Uiso 0.13 1 d PRD B -1
H24 H 0.3277 -0.0226 0.4981 0.046 Uiso 0.25 2 d SPRD B -1
C1 C 0.5000 0.2269(6) 0.2737(6) 0.0295(12) Uani 1 2 d S . .
H1 H 0.5000 0.2689 0.2110 0.035 Uiso 1 2 calc SR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0172(6) 0.0172(6) 0.0172(6) 0.0003(2) 0.0003(2) 0.0003(2)
O1 0.0187(13) 0.051(2) 0.0387(16) 0.0149(13) 0.0011(11) -0.0015(13)
N1 0.030(3) 0.030(3) 0.030(3) 0.000 0.000 0.000
N2 0.046(8) 0.031(7) 0.037(8) 0.000 0.000 0.000
C1 0.025(3) 0.037(3) 0.027(3) 0.014(3) 0.000 0.000
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'
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
O1 Mn1 O1 88.45(13) . 45
O1 Mn1 O1 180.0 . 37
O1 Mn1 O1 91.55(13) 45 37
O1 Mn1 O1 91.55(13) . 5
O1 Mn1 O1 88.45(13) 45 5
O1 Mn1 O1 88.45(13) 37 5
O1 Mn1 O1 88.45(13) . 41
O1 Mn1 O1 91.55(13) 45 41
O1 Mn1 O1 91.55(13) 37 41
O1 Mn1 O1 180.00(6) 5 41
O1 Mn1 O1 91.55(13) . 9
O1 Mn1 O1 180.00(18) 45 9
O1 Mn1 O1 88.45(13) 37 9
O1 Mn1 O1 91.55(13) 5 9
O1 Mn1 O1 88.45(13) 41 9
C1 O1 Mn1 128.3(3) . .
O1 C1 O1 127.7(6) 27_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.190(3) .
Mn1 O1 2.190(3) 45
Mn1 O1 2.190(3) 37
Mn1 O1 2.190(3) 5
Mn1 O1 2.190(3) 41
Mn1 O1 2.190(3) 9
O1 C1 1.235(4) .
C1 O1 1.235(4) 27_655
