#------------------------------------------------------------------------------
#$Date: 2023-12-21 17:26:02 +0200 (Thu, 21 Dec 2023) $
#$Revision: 288476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/79/1547968.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_1547968
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 H36 Mg3 N10 O13'
_chemical_formula_weight         985.76
_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                   16.9970(4)
_cell_length_b                   16.9970(4)
_cell_length_c                   14.9864(9)
_cell_measurement_reflns_used    2100
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.4
_cell_volume                     3749.5(3)
_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  0.0448
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11661
_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         25.045
_diffrn_reflns_theta_min         1.939
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.873
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0670
_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)+(0.1318P)²+2.7958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1073
_reflns_number_total             1282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            10.cif
_cod_data_source_block           10
_cod_database_code               1547968
_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 0.53237(9) 0.26618(4) 0.2500 0.0128(5) Uani 1 4 d S T P . .
C1 C 0.57385(11) 0.42615(11) 0.1287(2) 0.0250(8) Uani 1 2 d S T P . .
C2 C 0.53559(13) 0.46441(13) 0.0620(3) 0.0328(9) Uani 1 2 d S T P . .
C3A C 0.4556(9) 0.4061(8) 0.0141(7) 0.048(2) Uani 0.5 1 d . . P . .
N3A N 0.4088(9) 0.3105(9) 0.0186(10) 0.080(4) Uiso 0.25 1 d . . P . .
H3A H 0.3710 0.2830 0.0613 0.096 Uiso 0.25 1 calc R U P . .
H3B H 0.4179 0.2796 -0.0213 0.096 Uiso 0.25 1 calc R U P . .
C3B C 0.4433(9) 0.4230(8) 0.0484(7) 0.048(2) Uani 0.5 1 d . . P . .
C4 C 0.3315(2) 0.2330(2) 0.2500 0.0383(10) Uani 1 2 d S T P . .
H4A H 0.3632 0.2962 0.2500 0.046 Uiso 1 2 calc R U P . .
C5 C 0.2377(3) 0.1887(2) 0.2500 0.0434(12) Uani 1 2 d S T P . .
H5A H 0.2075 0.2216 0.2500 0.052 Uiso 1 2 calc R U P . .
C6 C 0.1892(3) 0.09461(16) 0.2500 0.0325(13) Uani 1 4 d S T P . .
C7 C 0.0888(3) 0.04442(17) 0.2500 0.0328(13) Uani 1 4 d S T P . .
N1 N 0.3794(3) 0.18971(13) 0.2500 0.0262(10) Uani 1 4 d S T P . .
N2 N 0.04663(14) 0.0933(3) 0.2500 0.0363(12) Uani 1 4 d S T P . .
O1 O 0.6667 0.3333 0.2500 -0.0008(8) Uani 1 12 d S T P . .
O2 O 0.52277(12) 0.34668(12) 0.15444(12) 0.0356(6) 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 93.97(6) . 24
O1 Mg1 O2 93.97(6) . 9
O2 Mg1 O2 89.03(12) 24 9
O1 Mg1 O2 93.96(6) . .
O2 Mg1 O2 90.42(12) 24 .
O2 Mg1 O2 172.07(12) 9 .
O1 Mg1 O2 93.97(6) . 16_556
O2 Mg1 O2 172.07(12) 24 16_556
O2 Mg1 O2 90.42(12) 9 16_556
O2 Mg1 O2 89.03(12) . 16_556
O1 Mg1 N1 180.0 . .
O2 Mg1 N1 86.03(6) 24 .
O2 Mg1 N1 86.03(6) 9 .
O2 Mg1 N1 86.04(6) . .
O2 Mg1 N1 86.03(6) 16_556 .
O2 C1 O2 125.7(3) 22_665 .
O2 C1 C2 117.14(14) 22_665 .
O2 C1 C2 117.14(14) . .
C3B C2 C3B 111.3(10) . 22_665
C3B C2 C3A 27.8(5) . .
C3B C2 C3A 119.3(4) 22_665 .
C3B C2 C3A 119.3(4) . 22_665
C3B C2 C3A 27.8(5) 22_665 22_665
C3A C2 C3A 112.5(10) . 22_665
C3B C2 C1 120.3(5) . .
C3B C2 C1 120.3(5) 22_665 .
C3A C2 C1 120.4(5) . .
C3A C2 C1 120.4(5) 22_665 .
C3B C3A C3B 92(2) . 10
C3B C3A N3A 110(2) . .
C3B C3A N3A 115.6(14) 10 .
C3B C3A C2 73(2) . .
C3B C3A C2 119.0(14) 10 .
N3A C3A C2 125.1(11) . .
C3B C3A C3A 66.3(17) . 10
C3B C3A C3A 26.2(6) 10 10
N3A C3A C3A 120.2(8) . 10
C2 C3A C3A 111.0(5) . 10
C3A N3A C3B 21.1(7) . .
C3A N3A H3A 120.0 . .
C3B N3A H3A 98.9 . .
C3A N3A H3B 120.0 . .
C3B N3A H3B 141.1 . .
H3A N3A H3B 120.0 . .
C3A C3B C2 79(2) . .
C3A C3B C3A 87(2) . 10
C2 C3B C3A 121.7(14) . 10
C3A C3B C3B 62.4(17) . 10
C2 C3B C3B 110.1(6) . 10
C3A C3B C3B 25.3(6) 10 10
C3A C3B N3A 49(2) . .
C2 C3B N3A 105.6(8) . .
C3A C3B N3A 106.9(11) 10 .
C3B C3B N3A 90.8(7) 10 .
N1 C4 C5 123.5(3) . .
N1 C4 H4A 118.3 . .
C5 C4 H4A 118.3 . .
C4 C5 C6 119.2(3) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
C5 C6 C5 117.9(4) . 9
C5 C6 C7 121.0(2) . .
C5 C6 C7 121.0(2) 9 .
N2 C7 N2 124.8(5) 14_556 .
N2 C7 C6 117.6(2) 14_556 .
N2 C7 C6 117.6(2) . .
C4 N1 C4 116.7(4) . 9
C4 N1 Mg1 121.7(2) . .
C4 N1 Mg1 121.7(2) 9 .
C7 N2 C7 115.2(5) 3 .
Mg1 O1 Mg1 120.0 3_655 14_666
Mg1 O1 Mg1 120.0 3_655 .
Mg1 O1 Mg1 119.999(1) 14_666 .
C1 O2 Mg1 134.20(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.9769(13) .
Mg1 O2 2.0428(16) 24
Mg1 O2 2.0428(16) 9
Mg1 O2 2.0428(16) .
Mg1 O2 2.0429(16) 16_556
Mg1 N1 2.251(4) .
C1 O2 1.247(2) 22_665
C1 O2 1.247(2) .
C1 C2 1.506(4) .
C2 C3B 1.375(13) .
C2 C3B 1.375(13) 22_665
C2 C3A 1.413(13) .
C2 C3A 1.413(13) 22_665
C3A C3B 0.672(12) .
C3A C3B 1.392(6) 10
C3A N3A 1.409(19) .
C3A C3A 1.52(2) 10
N3A C3B 1.755(18) .
N3A H3A 0.8600 .
N3A H3B 0.8600 .
C3B C3A 1.392(6) 10
C3B C3B 1.57(2) 10
C4 N1 1.343(4) .
C4 C5 1.381(5) .
C4 H4A 0.9300 .
C5 C6 1.385(4) .
C5 H5A 0.9300 .
C6 C5 1.385(4) 9
C6 C7 1.478(7) .
C7 N2 1.341(3) 14_556
C7 N2 1.341(3) .
N1 C4 1.343(4) 9
N2 C7 1.341(3) 3
O1 Mg1 1.9769(13) 3_655
O1 Mg1 1.9769(13) 14_666
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.
;
