#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:26:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180182 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/78/7107839.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_7107839
loop_
_publ_author_name
'Fuxing Sun'
'Jiangtao Jia'
'Tsolmon Borjigin'
'Hao Ren'
'Tingting Zhang'
'Zheng Bian'
'Lianxun Gao'
'Guangshan Zhu'
_publ_section_title
;
 Highly porous and robust ionic MOFs with nia topology constructed by
 connecting an octahedral ligand and a trigonal prismatic metal cluster
;
_journal_name_full               Chem.Commun.
_journal_page_first              6010
_journal_paper_doi               10.1039/c2cc32347h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C66 H43 Mn3 O16'
_chemical_formula_sum            'C66 H43 Mn3 O16'
_chemical_formula_weight         1256.77
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   20.0962(3)
_cell_length_b                   20.0962(3)
_cell_length_c                   26.9145(9)
_cell_measurement_reflns_used    9271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.70
_cell_measurement_theta_min      2.34
_cell_volume                     9413.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.00cm
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58035
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    0.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.019
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.042(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                5907
_reflns_number_total             8015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32347h.txt
_cod_data_source_block           JUC-102
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measure' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-62c
_cod_database_code               7107839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+y, -x, -z+1/2'
'-y, x-y, z'
'x, y, -z+1/2'
'-x+y, -x, z'
'-y, x-y, -z+1/2'
'y, x, z+1/2'
'x-y, -y, -z'
'-x, -x+y, z+1/2'
'y, x, -z'
'x-y, -y, z+1/2'
'-x, -x+y, -z'
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
C1 C 0.77785(9) 0.49157(8) 0.67988(5) 0.0551(4) Uani 1 1 d U
C2 C 0.82245(8) 0.55355(8) 0.64156(5) 0.0568(4) Uani 1 1 d .
C3 C 0.79655(9) 0.59943(9) 0.62253(6) 0.0671(5) Uani 1 1 d .
H3A H 0.7491 0.5919 0.6330 0.081 Uiso 1 1 calc R
C4 C 0.83822(9) 0.65662(9) 0.58836(6) 0.0682(5) Uani 1 1 d .
H4A H 0.8190 0.6873 0.5768 0.082 Uiso 1 1 calc R
C5 C 0.90802(8) 0.66874(7) 0.57126(6) 0.0558(4) Uani 1 1 d .
C6 C 0.93659(9) 0.62325(9) 0.59070(7) 0.0829(6) Uani 1 1 d U
H6A H 0.9839 0.6309 0.5800 0.099 Uiso 1 1 calc R
C7 C 0.89439(9) 0.56644(9) 0.62605(6) 0.0807(5) Uani 1 1 d U
H7A H 0.9142 0.5372 0.6393 0.097 Uiso 1 1 calc R
C8 C 1.0000 0.71868(9) 0.5000 0.0625(6) Uani 1 2 d SU
H8 H 1.0000 0.6724 0.5000 0.075 Uiso 1 2 calc SR
C9 C 0.95499(8) 0.72951(7) 0.53433(5) 0.0527(4) Uani 1 1 d U
C10 C 0.95415(7) 0.79852(7) 0.53343(5) 0.0482(4) Uani 1 1 d .
H10A H 0.9227 0.8059 0.5554 0.058 Uiso 1 1 calc R
C11 C 1.0000 0.85655(8) 0.5000 0.0430(5) Uani 1 2 d S
C12 C 1.0000 0.92988(9) 0.5000 0.0404(4) Uani 1 2 d S
C13 C 1.06898(8) 1.0000 0.5000 0.0397(4) Uani 1 2 d S
H13 H 1.1153 1.0000 0.5000 0.048 Uiso 1 2 calc SR
Mn1 Mn 0.632776(14) 0.416134(14) 0.7500 0.03741(7) Uani 1 2 d S
O1 O 0.71583(6) 0.48497(5) 0.69350(4) 0.0676(3) Uani 1 1 d U
O2 O 0.80679(6) 0.45252(6) 0.69355(4) 0.0706(3) Uani 1 1 d U
O3 O 0.59505(10) 0.50306(10) 0.7500 0.1037(6) Uani 1 2 d SU
O4 O 0.6667 0.3333 0.7500 0.0259(4) Uani 1 6 d SU
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'
Mn Mn 0.3368 0.7283 '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'
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
O2 C1 O1 127.36(13) . .
O2 C1 C2 116.66(14) . .
O1 C1 C2 115.97(14) . .
C3 C2 C7 118.08(13) . .
C3 C2 C1 122.78(14) . .
C7 C2 C1 119.10(14) . .
C2 C3 C4 122.34(14) . .
C2 C3 H3A 118.8 . .
C4 C3 H3A 118.8 . .
C5 C4 C3 120.67(14) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C4 C5 C6 118.23(13) . .
C4 C5 C9 122.69(13) . .
C6 C5 C9 119.06(12) . .
C7 C6 C5 120.46(13) . .
C7 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C2 C7 C6 120.16(14) . .
C2 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
C9 C8 C9 122.12(17) . 12_766
C9 C8 H8 118.9 . .
C9 C8 H8 118.9 12_766 .
C8 C9 C10 118.57(13) . .
C8 C9 C5 120.84(12) . .
C10 C9 C5 120.58(12) . .
C11 C10 C9 120.73(13) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
C10 C11 C10 119.22(16) 12_766 .
C10 C11 C12 120.39(8) 12_766 .
C10 C11 C12 120.39(8) . .
C13 C12 C13 118.38(18) 5_675 .
C13 C12 C11 120.81(9) 5_675 .
C13 C12 C11 120.81(9) . .
C12 C13 C12 121.62(18) 3_765 .
C12 C13 H13 119.2 3_765 .
C12 C13 H13 119.2 . .
O4 Mn1 O2 91.29(3) . 3_655
O4 Mn1 O2 91.29(3) . 6_656
O2 Mn1 O2 89.45(6) 3_655 6_656
O4 Mn1 O1 93.13(3) . 4_556
O2 Mn1 O1 175.58(4) 3_655 4_556
O2 Mn1 O1 90.58(4) 6_656 4_556
O4 Mn1 O1 93.13(3) . .
O2 Mn1 O1 90.58(4) 3_655 .
O2 Mn1 O1 175.58(4) 6_656 .
O1 Mn1 O1 89.05(6) 4_556 .
O4 Mn1 O3 179.23(5) . .
O2 Mn1 O3 88.17(4) 3_655 .
O2 Mn1 O3 88.17(4) 6_656 .
O1 Mn1 O3 87.41(4) 4_556 .
O1 Mn1 O3 87.41(4) . .
C1 O1 Mn1 133.38(9) . .
C1 O2 Mn1 136.41(10) . 2_666
Mn1 O4 Mn1 120.0 2_666 3_655
Mn1 O4 Mn1 120.0 2_666 .
Mn1 O4 Mn1 120.0 3_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.2433(17) .
C1 O1 1.2410(16) .
C1 C2 1.5173(18) .
C2 C3 1.3648(19) .
C2 C7 1.3990(19) .
C3 C4 1.3804(18) .
C3 H3A 0.9300 .
C4 C5 1.3774(18) .
C4 H4A 0.9300 .
C5 C6 1.4017(19) .
C5 C9 1.4890(17) .
C6 C7 1.3997(19) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.3842(15) .
C8 C9 1.3843(15) 12_766
C8 H8 0.9300 .
C9 C10 1.3956(16) .
C10 C11 1.3943(14) .
C10 H10A 0.9300 .
C11 C10 1.3943(14) 12_766
C11 C12 1.474(2) .
C12 C13 1.3978(11) 5_675
C12 C13 1.3979(11) .
C13 C12 1.3978(11) 3_765
C13 H13 0.9300 .
Mn1 O4 2.0895(2) .
Mn1 O2 2.1589(10) 3_655
Mn1 O2 2.1589(10) 6_656
Mn1 O1 2.1687(10) 4_556
Mn1 O1 2.1687(10) .
Mn1 O3 2.2251(15) .
O2 Mn1 2.1589(10) 2_666
O4 Mn1 2.0894(2) 2_666
O4 Mn1 2.0895(3) 3_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 178.54(15) . .
O1 C1 C2 C3 -0.5(2) . .
O2 C1 C2 C7 -3.7(2) . .
O1 C1 C2 C7 177.32(15) . .
C7 C2 C3 C4 1.0(2) . .
C1 C2 C3 C4 178.77(14) . .
C2 C3 C4 C5 1.2(3) . .
C3 C4 C5 C6 -2.1(2) . .
C3 C4 C5 C9 179.83(14) . .
C4 C5 C6 C7 0.9(3) . .
C9 C5 C6 C7 179.00(14) . .
C3 C2 C7 C6 -2.2(3) . .
C1 C2 C7 C6 179.93(14) . .
C5 C6 C7 C2 1.3(3) . .
C9 C8 C9 C10 1.25(9) 12_766 .
C9 C8 C9 C5 -179.14(15) 12_766 .
C4 C5 C9 C8 -147.02(14) . .
C6 C5 C9 C8 34.9(2) . .
C4 C5 C9 C10 32.6(2) . .
C6 C5 C9 C10 -145.48(16) . .
C8 C9 C10 C11 -2.54(19) . .
C5 C9 C10 C11 177.86(12) . .
C9 C10 C11 C10 1.29(10) . 12_766
C9 C10 C11 C12 -178.71(10) . .
C10 C11 C12 C13 131.57(7) 12_766 5_675
C10 C11 C12 C13 -48.43(7) . 5_675
C10 C11 C12 C13 -48.43(7) 12_766 .
C10 C11 C12 C13 131.57(7) . .
C13 C12 C13 C12 0.0 5_675 3_765
C11 C12 C13 C12 180.0 . 3_765
O2 C1 O1 Mn1 7.1(2) . .
C2 C1 O1 Mn1 -173.99(9) . .
O4 Mn1 O1 C1 -24.15(14) . .
O2 Mn1 O1 C1 -115.47(14) 3_655 .
O2 Mn1 O1 C1 154.2(5) 6_656 .
O1 Mn1 O1 C1 68.94(14) 4_556 .
O3 Mn1 O1 C1 156.39(14) . .
O1 C1 O2 Mn1 -9.3(3) . 2_666
C2 C1 O2 Mn1 171.86(10) . 2_666
O2 Mn1 O4 Mn1 135.26(3) 3_655 2_666
O2 Mn1 O4 Mn1 -135.26(3) 6_656 2_666
O1 Mn1 O4 Mn1 -44.61(3) 4_556 2_666
O1 Mn1 O4 Mn1 44.61(3) . 2_666
O3 Mn1 O4 Mn1 180.0 . 2_666
O2 Mn1 O4 Mn1 -44.74(3) 3_655 3_655
O2 Mn1 O4 Mn1 44.74(3) 6_656 3_655
O1 Mn1 O4 Mn1 135.39(3) 4_556 3_655
O1 Mn1 O4 Mn1 -135.39(3) . 3_655
O3 Mn1 O4 Mn1 0.0 . 3_655
