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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/1/54/79/1547978.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_1547978
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 O16'
_chemical_formula_weight         988.70
_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                   16.9886(16)
_cell_length_b                   16.9886(16)
_cell_length_c                   15.108(3)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      2.2
_cell_volume                     3776.2(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0775
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11676
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         1.932
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            organge
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0512
_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)+(0.0865P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                986
_reflns_number_total             1289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            8.cif
_cod_data_source_block           8
_cod_original_cell_volume        3776.2(10)
_cod_database_code               1547978
_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'
'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 0.26567(4) 0.53134(8) 0.2500 0.0126(4) Uani 1 4 d S T P . .
C1 C 0.42690(9) 0.57310(9) 0.12922(17) 0.0230(7) Uani 1 2 d S T P . .
C2 C 0.46476(10) 0.53524(10) 0.06216(19) 0.0284(7) Uani 1 2 d S T P . .
C3 C 0.41245(16) 0.44717(16) 0.03143(18) 0.0493(8) Uani 1 1 d . . . . .
C4 C 0.0991(2) 0.3311(2) 0.2500 0.0431(9) Uani 1 2 d S T P . .
H4A H 0.0674 0.3626 0.2500 0.052 Uiso 1 2 calc R U P . .
C5 C 0.0493(2) 0.2378(2) 0.2500 0.0507(11) Uani 1 2 d S T P . .
H5A H -0.0139 0.2078 0.2500 0.061 Uiso 1 2 calc R U P . .
C6 C 0.09468(15) 0.1894(3) 0.2500 0.0414(13) Uani 1 4 d S T P . .
C7 C 0.04410(15) 0.0882(3) 0.2500 0.0440(13) Uani 1 4 d S T P . .
N1 N 0.18991(11) 0.3798(2) 0.2500 0.0262(8) Uani 1 4 d S T P . .
N2 N -0.04659(12) 0.04659(12) 0.2500 0.0439(11) Uani 1 4 d S T P . .
O1 O 0.3333 0.6667 0.2500 0.0075(9) Uani 1 12 d S T P . .
O2 O 0.34693(10) 0.52203(9) 0.15433(9) 0.0326(5) Uani 1 1 d . . . . .
O3 O 0.3240(5) 0.3963(5) 0.0481(5) 0.078(3) Uani 0.25 1 d . . P . .
H3A H 0.3088 0.4222 0.0844 0.118 Uiso 0.25 1 calc R U 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'
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 93.81(5) . .
O1 Mg1 O2 93.81(5) . 16_556
O2 Mg1 O2 89.19(9) . 16_556
O1 Mg1 O2 93.81(5) . 20
O2 Mg1 O2 90.30(9) . 20
O2 Mg1 O2 172.38(10) 16_556 20
O1 Mg1 O2 93.81(5) . 11
O2 Mg1 O2 172.37(10) . 11
O2 Mg1 O2 90.30(9) 16_556 11
O2 Mg1 O2 89.19(9) 20 11
O1 Mg1 N1 180.00(7) . .
O2 Mg1 N1 86.19(5) . .
O2 Mg1 N1 86.19(5) 16_556 .
O2 Mg1 N1 86.19(5) 20 .
O2 Mg1 N1 86.19(5) 11 .
O2 C1 O2 125.8(2) 22_665 .
O2 C1 C2 117.11(12) 22_665 .
O2 C1 C2 117.11(12) . .
C3 C2 C3 119.0(3) 22_665 .
C3 C2 C1 120.48(13) 22_665 .
C3 C2 C1 120.48(13) . .
O3 C3 C2 123.0(3) . .
O3 C3 C3 115.7(3) . 10
C2 C3 C3 120.47(13) . 10
N1 C4 C5 124.7(3) . .
N1 C4 H4A 117.7 . .
C5 C4 H4A 117.7 . .
C6 C5 C4 118.8(3) . .
C6 C5 H5A 120.6 . .
C4 C5 H5A 120.6 . .
C5 C6 C5 117.8(4) 20 .
C5 C6 C7 121.1(2) 20 .
C5 C6 C7 121.1(2) . .
N2 C7 N2 125.4(4) 14_556 .
N2 C7 C6 117.3(2) 14_556 .
N2 C7 C6 117.3(2) . .
C4 N1 C4 115.2(4) . 20
C4 N1 Mg1 122.41(18) . .
C4 N1 Mg1 122.41(18) 20 .
C7 N2 C7 114.6(4) 3 .
Mg1 O1 Mg1 119.998(1) 14_566 3_665
Mg1 O1 Mg1 120.001(1) 14_566 .
Mg1 O1 Mg1 120.0 3_665 .
C1 O2 Mg1 134.22(14) . .
C3 O3 H3A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.9910(12) .
Mg1 O2 2.0587(13) .
Mg1 O2 2.0587(13) 16_556
Mg1 O2 2.0587(13) 20
Mg1 O2 2.0587(13) 11
Mg1 N1 2.229(3) .
C1 O2 1.2504(18) 22_665
C1 O2 1.2505(18) .
C1 C2 1.506(4) .
C2 C3 1.384(3) 22_665
C2 C3 1.384(3) .
C3 O3 1.331(6) .
C3 C3 1.395(4) 10
C4 N1 1.338(4) .
C4 C5 1.373(4) .
C4 H4A 0.9300 .
C5 C6 1.381(4) .
C5 H5A 0.9300 .
C6 C5 1.381(4) 20
C6 C7 1.488(6) .
C7 N2 1.336(3) 14_556
C7 N2 1.336(3) .
N1 C4 1.338(4) 20
N2 C7 1.336(3) 3
O1 Mg1 1.9910(12) 14_566
O1 Mg1 1.9909(12) 3_665
O3 H3A 0.8200 .
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.
;
