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#$Date: 2023-12-21 17:26:02 +0200 (Thu, 21 Dec 2023) $
#$Revision: 288476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/79/1547969.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_1547969
loop_
_publ_author_name
'Quan-Guo Zhai'
'Xianhui Bu'
'Chengyu Mao'
'Xiang Zhao'
'Luke Daemen'
'Yongqiang Cheng'
'Anibal J. Ramirez-Cuesta'
'Pingyun Feng'
_publ_section_title
;
 An ultra-tunable platform for molecular engineering of high-performance
 crystalline porous materials
;
_journal_name_full               'Nature Communications'
_journal_page_first              13645
_journal_paper_doi               10.1038/ncomms13645
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C42 H25 Mn3 N6 O13'
_chemical_formula_weight         986.50
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.4162(4)
_cell_length_b                   17.4162(4)
_cell_length_c                   14.9154(7)
_cell_measurement_reflns_used    2617
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.34
_cell_volume                     3918.1(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12521
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         1.920
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.836
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0708P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1156
_reflns_number_total             1382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            11.cif
_cod_data_source_block           11
_cod_original_cell_volume        3918.1(3)
_cod_database_code               1547969
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.52760(3) 0.26380(2) 0.2500 0.0266(2) Uani 1 4 d S T P . .
C1 C 0.57258(10) 0.42742(10) 0.3732(2) 0.0526(7) Uani 1 2 d S T P . .
C2 C 0.53463(10) 0.46537(10) 0.4384(2) 0.0577(8) Uani 1 2 d S T P . .
C3 C 0.44961(16) 0.41594(18) 0.4693(2) 0.1097(13) Uani 1 1 d . . . . .
H3A H 0.4141 0.3585 0.4482 0.132 Uiso 1 1 calc R U . . .
C4 C 0.3289(2) 0.1013(2) 0.2500 0.0856(13) Uani 1 2 d S T P . .
H4A H 0.3592 0.0700 0.2500 0.103 Uiso 1 2 calc R U P . .
C5 C 0.2368(2) 0.05269(19) 0.2500 0.0869(14) Uani 1 2 d S T P . .
H5A H 0.2077 -0.0089 0.2500 0.104 Uiso 1 2 calc R U P . .
C6 C 0.1899(2) 0.09495(11) 0.2500 0.0426(9) Uani 1 4 d S T P . .
C7 C 0.0903(2) 0.04517(11) 0.2500 0.0421(9) Uani 1 4 d S T P . .
O1 O 0.6667 0.3333 0.2500 0.0217(7) Uani 1 12 d S T P . .
O2 O 0.52266(10) 0.34934(10) 0.34987(12) 0.0713(5) Uani 1 1 d . . . . .
N1 N 0.3761(2) 0.18804(10) 0.2500 0.0451(8) Uani 1 4 d S T P . .
N2 N 0.04547(11) -0.04547(11) 0.2500 0.0551(9) Uani 1 4 d S T P . .
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 O2 92.00(4) . 12
O1 Mn1 O2 92.00(4) . 21
O2 Mn1 O2 88.30(11) 12 21
O1 Mn1 O2 92.00(4) . .
O2 Mn1 O2 176.01(8) 12 .
O2 Mn1 O2 91.56(10) 21 .
O1 Mn1 O2 92.00(4) . 16_556
O2 Mn1 O2 91.56(10) 12 16_556
O2 Mn1 O2 176.01(8) 21 16_556
O2 Mn1 O2 88.30(11) . 16_556
O1 Mn1 N1 180.0 . .
O2 Mn1 N1 88.00(4) 12 .
O2 Mn1 N1 88.00(4) 21 .
O2 Mn1 N1 88.00(4) . .
O2 Mn1 N1 88.00(4) 16_556 .
O2 C1 O2 127.5(2) 19_665 .
O2 C1 C2 116.23(12) 19_665 .
O2 C1 C2 116.23(12) . .
C3 C2 C3 117.7(3) 19_665 .
C3 C2 C1 121.16(13) 19_665 .
C3 C2 C1 121.16(13) . .
C3 C3 C2 121.15(13) 7_556 .
N1 C4 C5 124.8(3) . .
C6 C5 C4 119.9(3) . .
C5 C6 C5 116.6(3) . 21
C5 C6 C7 121.72(17) . .
C5 C6 C7 121.72(17) 21 .
N2 C7 N2 120.7(3) 2 .
N2 C7 C6 119.67(17) 2 .
N2 C7 C6 119.67(17) . .
Mn1 O1 Mn1 119.998(1) 2_655 3_665
Mn1 O1 Mn1 120.0 2_655 .
Mn1 O1 Mn1 120.0 3_665 .
C1 O2 Mn1 135.05(15) . .
C4 N1 C4 114.2(3) 21 .
C4 N1 Mn1 122.91(17) 21 .
C4 N1 Mn1 122.91(17) . .
C7 N2 C7 119.3(3) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.0975(5) .
Mn1 O2 2.1387(13) 12
Mn1 O2 2.1387(13) 21
Mn1 O2 2.1387(13) .
Mn1 O2 2.1387(13) 16_556
Mn1 N1 2.286(3) .
C1 O2 1.2425(17) 19_665
C1 O2 1.2426(17) .
C1 C2 1.502(3) .
C2 C3 1.368(3) 19_665
C2 C3 1.368(3) .
C3 C3 1.368(4) 7_556
C4 N1 1.310(4) .
C4 C5 1.389(4) .
C5 C6 1.346(4) .
C6 C5 1.346(4) 21
C6 C7 1.502(5) .
C7 N2 1.367(2) 2
C7 N2 1.367(2) .
O1 Mn1 2.0975(5) 2_655
O1 Mn1 2.0974(5) 3_665
N1 C4 1.310(3) 21
N2 C7 1.367(2) 3
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-12-21T17:23:00+02:00
;
 Removed extra trailing dash ('-') symbols from the '_shelx_hkl_checksum' data
 item value.
;
