#------------------------------------------------------------------------------
#$Date: 2023-12-21 17:26:02 +0200 (Thu, 21 Dec 2023) $
#$Revision: 288476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/79/1547973.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_1547973
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 Mg2 N6 O19 V'
_chemical_formula_weight         1017.24
_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                   16.6165(10)
_cell_length_b                   16.6165(10)
_cell_length_c                   15.3366(19)
_cell_measurement_reflns_used    1654
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.1
_cell_volume                     3667.2(6)
_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 0.977
_diffrn_measured_fraction_theta_max 0.994
_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  0.0524
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10640
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.031
_diffrn_reflns_theta_min         1.415
_exptl_absorpt_coefficient_mu    0.205
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.921
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1252
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.397
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.1016
_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)+(0.2000P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3266
_refine_ls_wR_factor_ref         0.3425
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                899
_reflns_number_total             1252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           3
_cod_database_code               1547973
_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'
'-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
Mg1 Mg 0.53007(18) 0.26504(9) 0.2500 0.0402(9) Uani 0.6667 4 d S T P . .
V1 V 0.53007(18) 0.26504(9) 0.2500 0.0402(9) Uani 0.3333 4 d S T P . .
C1 C 0.5726(2) 0.1452(4) 0.1308(3) 0.0325(15) Uani 1 2 d S T P . .
C2 C 0.5350(2) 0.0701(4) 0.0627(3) 0.0311(14) Uani 1 2 d S T P . .
C3 C 0.4455(3) 0.0351(3) 0.0315(3) 0.0454(13) Uani 1 1 d . . . . .
N1 N 0.3813(5) 0.1907(2) 0.2500 0.0367(17) Uani 1 4 d DS TU P . .
C4 C 0.3372(6) 0.2397(5) 0.2500 0.143(5) Uani 1 2 d DS TU P . .
H4A H 0.3706 0.3043 0.2500 0.171 Uiso 1 2 calc R U P . .
C5 C 0.2427(5) 0.1933(4) 0.2500 0.144(5) Uani 1 2 d DS TU P . .
H5A H 0.2096 0.2247 0.2500 0.173 Uiso 1 2 calc R U P . .
C6 C 0.1991(6) 0.0995(3) 0.2500 0.151(7) Uani 1 4 d DS TU P . .
C7 C 0.0938(3) 0.04690(17) 0.2500 0.141(7) Uani 1 4 d DS TU P . .
O1 O 0.6667 0.3333 0.2500 0.030(2) Uani 1 12 d S T P . .
O2 O 0.5200(2) 0.1749(2) 0.15646(19) 0.0389(10) Uani 1 1 d . . . . .
O3 O 0.3857(5) 0.0653(6) 0.0541(6) 0.080(3) Uani 0.5 1 d . . P . .
H3A H 0.4102 0.1064 0.0909 0.120 Uiso 0.5 1 calc R U P . .
N2 N 0.04722(18) 0.0944(4) 0.2500 0.158(7) Uani 1 4 d DS TU 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'
Mg Mg 0.0486 0.0363 '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 O2 94.11(11) . 16_556
O1 Mg1 O2 94.11(11) . .
O2 Mg1 O2 90.55(18) 16_556 .
O1 Mg1 O2 94.11(11) . 12
O2 Mg1 O2 88.86(18) 16_556 12
O2 Mg1 O2 171.8(2) . 12
O1 Mg1 O2 94.11(11) . 21
O2 Mg1 O2 171.8(2) 16_556 21
O2 Mg1 O2 88.86(18) . 21
O2 Mg1 O2 90.55(18) 12 21
O1 Mg1 N1 180.00(17) . .
O2 Mg1 N1 85.89(11) 16_556 .
O2 Mg1 N1 85.89(11) . .
O2 Mg1 N1 85.89(11) 12 .
O2 Mg1 N1 85.89(11) 21 .
O1 Mg1 Mg1 30.000(1) . 3_665
O2 Mg1 Mg1 114.34(10) 16_556 3_665
O2 Mg1 Mg1 114.34(10) . 3_665
O2 Mg1 Mg1 73.27(11) 12 3_665
O2 Mg1 Mg1 73.27(11) 21 3_665
N1 Mg1 Mg1 150.0 . 3_665
O1 Mg1 V1 30.000(1) . 3_665
O2 Mg1 V1 114.34(10) 16_556 3_665
O2 Mg1 V1 114.34(10) . 3_665
O2 Mg1 V1 73.27(11) 12 3_665
O2 Mg1 V1 73.27(11) 21 3_665
N1 Mg1 V1 150.0 . 3_665
Mg1 Mg1 V1 0.00(9) 3_665 3_665
O1 Mg1 Mg1 30.0 . 2_655
O2 Mg1 Mg1 73.27(11) 16_556 2_655
O2 Mg1 Mg1 73.27(11) . 2_655
O2 Mg1 Mg1 114.34(10) 12 2_655
O2 Mg1 Mg1 114.34(10) 21 2_655
N1 Mg1 Mg1 150.0 . 2_655
Mg1 Mg1 Mg1 60.0 3_665 2_655
V1 Mg1 Mg1 60.0 3_665 2_655
O1 Mg1 V1 30.0 . 2_655
O2 Mg1 V1 73.27(11) 16_556 2_655
O2 Mg1 V1 73.27(11) . 2_655
O2 Mg1 V1 114.34(10) 12 2_655
O2 Mg1 V1 114.34(10) 21 2_655
N1 Mg1 V1 150.0 . 2_655
Mg1 Mg1 V1 60.0 3_665 2_655
V1 Mg1 V1 60.0 3_665 2_655
Mg1 Mg1 V1 0.00(4) 2_655 2_655
O2 C1 O2 125.2(5) . 20_655
O2 C1 C2 117.4(3) . .
O2 C1 C2 117.4(3) 20_655 .
C3 C2 C3 119.7(5) 20_655 .
C3 C2 C1 120.1(3) 20_655 .
C3 C2 C1 120.1(3) . .
O3 C3 C2 125.8(5) . .
O3 C3 C3 114.0(3) . 8
C2 C3 C3 120.1(3) . 8
C4 N1 C4 123.5(7) . 21
C4 N1 Mg1 118.3(4) . .
C4 N1 Mg1 118.3(4) 21 .
N1 C4 C5 118.8(5) . .
C4 C5 C6 117.2(5) . .
C5 C6 C5 124.5(8) . 21
C5 C6 C7 117.8(4) . .
C5 C6 C7 117.8(4) 21 .
N2 C7 N2 0.00(13) 21 3
N2 C7 N2 120.7(5) 21 .
N2 C7 N2 120.7(5) 3 .
N2 C7 C6 119.7(2) 21 .
N2 C7 C6 119.7(2) 3 .
N2 C7 C6 119.7(2) . .
V1 O1 Mg1 0.00(4) 2_655 2_655
V1 O1 V1 120.000(1) 2_655 3_665
Mg1 O1 V1 120.000(1) 2_655 3_665
V1 O1 Mg1 120.000(1) 2_655 3_665
Mg1 O1 Mg1 120.000(1) 2_655 3_665
V1 O1 Mg1 0.0 3_665 3_665
V1 O1 Mg1 120.0 2_655 .
Mg1 O1 Mg1 120.0 2_655 .
V1 O1 Mg1 119.999(1) 3_665 .
Mg1 O1 Mg1 119.999(1) 3_665 .
C1 O2 Mg1 134.0(3) . .
C7 N2 C7 119.3(5) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.966(3) .
Mg1 O2 2.019(3) 16_556
Mg1 O2 2.019(3) .
Mg1 O2 2.019(3) 12
Mg1 O2 2.019(3) 21
Mg1 N1 2.140(7) .
Mg1 Mg1 3.405(5) 3_665
Mg1 V1 3.405(5) 3_665
Mg1 Mg1 3.405(5) 2_655
Mg1 V1 3.405(5) 2_655
C1 O2 1.263(4) .
C1 O2 1.263(4) 20_655
C1 C2 1.503(8) .
C2 C3 1.383(5) 20_655
C2 C3 1.383(5) .
C3 O3 1.363(8) .
C3 C3 1.397(9) 8
N1 C4 1.342(6) .
N1 C4 1.342(6) 21
C4 C5 1.359(7) .
C5 C6 1.350(6) .
C6 C5 1.350(6) 21
C6 C7 1.515(8) .
C7 N2 1.354(4) 21
C7 N2 1.354(4) 3
C7 N2 1.354(4) .
O1 V1 1.966(3) 2_655
O1 Mg1 1.966(3) 2_655
O1 V1 1.966(3) 3_665
O1 Mg1 1.966(3) 3_665
N2 C7 1.354(4) 2
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.
;
