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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/1/54/79/1547979.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_1547979
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            'C44 H33 Mg3 N7 O13'
_chemical_formula_weight         940.70
_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                   17.0231(11)
_cell_length_b                   17.0231(11)
_cell_length_c                   14.947(3)
_cell_measurement_reflns_used    2380
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.0
_cell_volume                     3751.1(8)
_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 0.979
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11630
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_min         1.940
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.833
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                935
_reflns_number_total             1284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            9.cif
_cod_data_source_block           9
_cod_original_cell_volume        3751.1(9)
_cod_database_code               1547979
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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'
'-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_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
Mg1 Mg 0.26589(4) 0.53177(8) 0.2500 0.0137(3) Uani 1 4 d S T P . .
C1 C 0.14665(18) 0.57332(9) 0.12922(18) 0.0261(7) Uani 1 2 d S T P . .
C2 C 0.0707(2) 0.53533(10) 0.0625(2) 0.0302(8) Uani 1 2 d S T P . .
C3 C 0.03447(18) 0.44822(16) 0.03131(19) 0.0609(9) Uani 1 1 d . . . . .
H3A H 0.0567 0.4118 0.0527 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2321(2) 0.3306(2) 0.2500 0.0427(9) Uani 1 2 d S T P . .
H4A H 0.2952 0.3622 0.2500 0.051 Uiso 1 2 calc R U P . .
C5 C 0.1890(2) 0.2377(2) 0.2500 0.0476(11) Uani 1 2 d S T P . .
H5A H 0.2220 0.2077 0.2500 0.057 Uiso 1 2 calc R U P . .
C6 C 0.09473(14) 0.1895(3) 0.2500 0.0391(12) Uani 1 4 d S T P . .
C7 C 0.04373(14) 0.0875(3) 0.2500 0.0427(13) Uani 1 4 d S T P . .
N1 N 0.18963(11) 0.3793(2) 0.2500 0.0265(8) Uani 1 4 d S T P . .
N2 N 0.0931(2) 0.04654(11) 0.2500 0.0424(11) Uani 1 4 d S T P . .
O1 O 0.3333 0.6667 0.2500 0.0029(8) Uani 1 12 d S T P . .
O2 O 0.17569(10) 0.52249(9) 0.15414(10) 0.0359(4) Uani 1 1 d . . . . .
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'
Mg Mg 0.0486 0.0363 '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'
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 Mg1 O2 93.83(5) . 11
O1 Mg1 O2 93.83(5) . 20
O2 Mg1 O2 88.82(9) 11 20
O1 Mg1 O2 93.83(5) . .
O2 Mg1 O2 172.33(10) 11 .
O2 Mg1 O2 90.67(9) 20 .
O1 Mg1 O2 93.83(5) . 16_556
O2 Mg1 O2 90.67(9) 11 16_556
O2 Mg1 O2 172.33(10) 20 16_556
O2 Mg1 O2 88.81(9) . 16_556
O1 Mg1 N1 180.00(7) . .
O2 Mg1 N1 86.17(5) 11 .
O2 Mg1 N1 86.17(5) 20 .
O2 Mg1 N1 86.17(5) . .
O2 Mg1 N1 86.17(5) 16_556 .
O2 C1 O2 126.0(2) . 24_565
O2 C1 C2 117.02(12) . .
O2 C1 C2 117.02(12) 24_565 .
C3 C2 C3 117.8(3) 24_565 .
C3 C2 C1 121.09(13) 24_565 .
C3 C2 C1 121.10(13) . .
C2 C3 C3 121.08(13) . 12
C2 C3 H3A 119.5 . .
C3 C3 H3A 119.5 12 .
N1 C4 C5 124.6(3) . .
N1 C4 H4A 117.7 . .
C5 C4 H4A 117.7 . .
C4 C5 C6 118.4(3) . .
C4 C5 H5A 120.8 . .
C6 C5 H5A 120.8 . .
C5 C6 C5 118.4(4) . 20
C5 C6 C7 120.79(19) . .
C5 C6 C7 120.79(19) 20 .
N2 C7 N2 126.2(4) 3 .
N2 C7 C6 116.9(2) 3 .
N2 C7 C6 116.9(2) . .
C4 N1 C4 115.5(3) 20 .
C4 N1 Mg1 122.23(17) 20 .
C4 N1 Mg1 122.23(17) . .
C7 N2 C7 113.8(4) 14_556 .
Mg1 O1 Mg1 120.0 14_566 .
Mg1 O1 Mg1 120.0 14_566 3_665
Mg1 O1 Mg1 120.0 . 3_665
C1 O2 Mg1 134.15(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.9887(11) .
Mg1 O2 2.0477(13) 11
Mg1 O2 2.0477(13) 20
Mg1 O2 2.0477(13) .
Mg1 O2 2.0477(13) 16_556
Mg1 N1 2.248(3) .
C1 O2 1.2489(17) .
C1 O2 1.2489(17) 24_565
C1 C2 1.500(4) .
C2 C3 1.372(3) 24_565
C2 C3 1.372(3) .
C3 C3 1.382(4) 12
C3 H3A 0.9300 .
C4 N1 1.345(3) .
C4 C5 1.371(4) .
C4 H4A 0.9300 .
C5 C6 1.389(3) .
C5 H5A 0.9300 .
C6 C5 1.389(3) 20
C6 C7 1.504(6) .
C7 N2 1.333(2) 3
C7 N2 1.333(2) .
N1 C4 1.345(3) 20
N2 C7 1.333(2) 14_556
O1 Mg1 1.9887(11) 14_566
O1 Mg1 1.9887(11) 3_665
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.
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