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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/1/54/79/1547972.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_1547972
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            'C24 H19 Mg2 O22 V'
_chemical_formula_weight         758.95
_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                   15.9423(3)
_cell_length_b                   15.9423(3)
_cell_length_c                   16.0411(7)
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.0
_cell_volume                     3530.75(18)
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11884
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.183
_diffrn_reflns_theta_max         24.183
_diffrn_reflns_theta_min         1.475
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.714
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0616
_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)+(0.1326P)²+1.3633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1951
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                905
_reflns_number_total             1103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3530.7(2)
_cod_database_code               1547972
_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 0.26182(5) 0.52365(9) 0.2500 0.0241(5) Uani 0.6667 4 d S T P . .
V1 V 0.26182(5) 0.52365(9) 0.2500 0.0241(5) Uani 0.3333 4 d S T P . .
O1 O 0.3333 0.6667 0.2500 0.0332(15) Uani 1 12 d S T P . .
O2 O 0.18536(17) 0.3707(3) 0.2500 0.0529(12) Uani 1 4 d S T P . .
O3 O 0.16989(13) 0.51547(13) 0.34002(11) 0.0358(6) Uani 1 1 d . . . . .
O5 O 0.0546(4) 0.3756(3) 0.4365(3) 0.0661(14) Uani 0.5 1 d . . P . .
H5A H 0.0948 0.4007 0.3993 0.099 Uiso 0.5 1 calc R U P . .
C1 C 0.0335(2) 0.4413(2) 0.46813(18) 0.0415(8) Uani 1 1 d . . . . .
C3 C 0.0692(3) 0.53462(14) 0.4355(2) 0.0353(9) Uani 1 2 d S T P . .
C4 C 0.1411(3) 0.57055(13) 0.3675(2) 0.0285(9) Uani 1 2 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'
Mg Mg 0.0486 0.0363 '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'
V V 0.3005 0.5294 '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 O3 93.21(6) . 20
O1 Mg1 O3 93.21(6) . 11
O3 Mg1 O3 91.57(11) 20 11
O1 Mg1 O3 93.21(6) . .
O3 Mg1 O3 88.07(10) 20 .
O3 Mg1 O3 173.57(12) 11 .
O1 Mg1 O3 93.21(6) . 16_556
O3 Mg1 O3 173.57(13) 20 16_556
O3 Mg1 O3 88.07(10) 11 16_556
O3 Mg1 O3 91.57(11) . 16_556
O1 Mg1 O2 180.00(8) . .
O3 Mg1 O2 86.79(6) 20 .
O3 Mg1 O2 86.79(6) 11 .
O3 Mg1 O2 86.79(6) . .
O3 Mg1 O2 86.79(6) 16_556 .
V1 O1 Mg1 0.0 14_566 14_566
V1 O1 V1 120.0 14_566 3_665
Mg1 O1 V1 120.0 14_566 3_665
V1 O1 Mg1 120.0 14_566 3_665
Mg1 O1 Mg1 120.0 14_566 3_665
V1 O1 Mg1 0.0 3_665 3_665
V1 O1 Mg1 120.0 14_566 .
Mg1 O1 Mg1 120.0 14_566 .
V1 O1 Mg1 120.0 3_665 .
Mg1 O1 Mg1 120.000(1) 3_665 .
C4 O3 Mg1 135.59(19) . .
C1 O5 H5A 109.5 . .
O5 C1 C1 115.1(2) . 12_556
O5 C1 C3 123.8(3) . .
C1 C1 C3 120.88(17) 12_556 .
C1 C3 C1 118.2(3) 24_565 .
C1 C3 C4 120.88(17) 24_565 .
C1 C3 C4 120.88(17) . .
O3 C4 O3 123.6(3) 24_565 .
O3 C4 C3 118.20(16) 24_565 .
O3 C4 C3 118.20(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.9746(13) .
Mg1 O3 2.0148(17) 20
Mg1 O3 2.0148(17) 11
Mg1 O3 2.0148(17) .
Mg1 O3 2.0148(17) 16_556
Mg1 O2 2.111(5) .
O1 V1 1.9746(13) 14_566
O1 Mg1 1.9746(13) 14_566
O1 V1 1.9746(13) 3_665
O1 Mg1 1.9746(13) 3_665
O3 C4 1.257(2) .
O5 C1 1.349(5) .
O5 H5A 0.8200 .
C1 C1 1.379(5) 12_556
C1 C3 1.401(3) .
C3 C1 1.401(3) 24_565
C3 C4 1.474(5) .
C4 O3 1.257(2) 24_565
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.
;
