#------------------------------------------------------------------------------
#$Date: 2023-12-21 17:26:02 +0200 (Thu, 21 Dec 2023) $
#$Revision: 288476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/79/1547975.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_1547975
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            'C54 H31 Mg2 N6 O13 V'
_chemical_formula_weight         1071.41
_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                   16.8599(12)
_cell_length_b                   16.8599(12)
_cell_length_c                   14.882(3)
_cell_measurement_reflns_used    340
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      16.67
_cell_measurement_theta_min      2.74
_cell_volume                     3663.5(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      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6304
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.149
_diffrn_reflns_theta_max         19.149
_diffrn_reflns_theta_min         1.954
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.012(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         612
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.1244
_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)+(0.3500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3459
_refine_ls_wR_factor_ref         0.3663
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                497
_reflns_number_total             612
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           5
_cod_original_cell_volume        3663.5(9)
_cod_database_code               1547975
_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 0.73350(12) 0.4670(2) 0.2500 0.028(2) Uani 0.6667 4 d S T P . .
V1 V 0.73350(12) 0.4670(2) 0.2500 0.028(2) Uani 0.3333 4 d S T P . .
C1 C 0.5869(8) 0.5131(6) 0.5109(6) 0.086(6) Uani 0.5 1 d D U P . .
C2 C 0.5512(6) 0.5483(8) 0.5711(9) 0.096(6) Uani 0.5 1 d D U P A .
C3 C 0.5354(3) 0.4646(3) 0.4387(5) 0.058(4) Uani 1 2 d DS TU P A .
C4 C 0.5750(3) 0.4250(3) 0.3703(7) 0.035(3) Uani 1 2 d S TU P . .
C5 C 0.8980(10) 0.6664(9) 0.2500 0.133(8) Uani 1 2 d DS T P . .
H5A H 0.9312 0.6346 0.2500 0.160 Uiso 1 2 calc R U P . .
C6 C 0.9488(9) 0.7617(8) 0.2500 0.150(11) Uani 1 2 d DS T P . .
H6A H 1.0138 0.7918 0.2500 0.180 Uiso 1 2 calc R U P . .
C7 C 0.9058(6) 0.8117(12) 0.2500 0.070(7) Uani 1 4 d DS T P . .
C8 C 0.9550(7) 0.9099(14) 0.2500 0.077(7) Uani 1 4 d S T P . .
N1 N 0.8083(4) 0.6166(8) 0.2500 0.034(4) Uani 1 4 d DS T P . .
N2 N 0.9064(10) 0.9532(5) 0.2500 0.087(6) Uani 1 4 d S T P . .
O1 O 0.6667 0.3333 0.2500 0.024(4) Uani 1 12 d S T P . .
O2 O 0.6560(4) 0.4773(3) 0.3448(4) 0.048(3) Uani 1 1 d . . . . .
C11 C 0.6737(11) 0.5271(16) 0.523(2) 0.099(9) Uiso 0.25 1 d D U P A -1
C12 C 0.7297(18) 0.575(2) 0.594(2) 0.135(13) Uiso 0.25 1 d D U P A -1
C13 C 0.694(2) 0.610(2) 0.654(2) 0.140(14) Uiso 0.25 1 d D U P A -1
C14 C 0.6078(19) 0.5958(14) 0.6416(14) 0.111(10) Uiso 0.25 1 d D U P A -1
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'
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 94.32(18) . 20_655
O1 Mg1 O2 94.32(18) . 16_556
O2 Mg1 O2 171.4(4) 20_655 16_556
O1 Mg1 O2 94.32(18) . .
O2 Mg1 O2 88.9(4) 20_655 .
O2 Mg1 O2 90.4(4) 16_556 .
O1 Mg1 O2 94.32(18) . 11_655
O2 Mg1 O2 90.4(4) 20_655 11_655
O2 Mg1 O2 88.9(4) 16_556 11_655
O2 Mg1 O2 171.4(4) . 11_655
O1 Mg1 N1 180.0 . .
O2 Mg1 N1 85.68(18) 20_655 .
O2 Mg1 N1 85.68(18) 16_556 .
O2 Mg1 N1 85.68(18) . .
O2 Mg1 N1 85.68(18) 11_655 .
C3 C1 C2 119.3(12) . .
C3 C1 C11 120.8(17) . .
C2 C1 C11 120.0(15) . .
C3 C1 C2 53.0(5) . 10_556
C2 C1 C2 88.3(11) . 10_556
C11 C1 C2 128.6(11) . 10_556
C3 C1 C1 51.9(5) . 22_665
C2 C1 C1 89.8(5) . 22_665
C11 C1 C1 128.2(8) . 22_665
C2 C1 C1 89.8(4) 10_556 22_665
C1 C2 C3 121.7(12) . 13_666
C1 C2 C14 115.1(15) . .
C3 C2 C14 123.2(17) 13_666 .
C1 C2 C1 91.7(11) . 10_556
C3 C2 C1 52.6(5) 13_666 10_556
C14 C2 C1 128.8(13) . 10_556
C1 C2 C2 90.2(5) . 22_665
C3 C2 C2 52.3(5) 13_666 22_665
C14 C2 C2 129.7(9) . 22_665
C1 C2 C2 90.2(4) 10_556 22_665
C1 C3 C1 76.3(9) 22_665 .
C1 C3 C2 74.4(9) 22_665 13_666
C1 C3 C2 119.0(10) . 13_666
C1 C3 C2 119.0(10) 22_665 10_556
C1 C3 C2 74.4(9) . 10_556
C2 C3 C2 75.3(10) 13_666 10_556
C1 C3 C4 119.8(7) 22_665 .
C1 C3 C4 119.8(7) . .
C2 C3 C4 121.2(7) 13_666 .
C2 C3 C4 121.2(7) 10_556 .
O2 C4 O2 126.7(9) 22_665 .
O2 C4 C3 116.7(5) 22_665 .
O2 C4 C3 116.7(5) . .
N1 C5 C6 125.8(11) . .
N1 C5 H5A 117.1 . .
C6 C5 H5A 117.1 . .
C7 C6 C5 120.3(12) . .
C7 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C6 C7 C6 115.0(14) . 20_655
C6 C7 C8 122.5(7) . .
C6 C7 C8 122.5(7) 20_655 .
N2 C8 N2 123.8(19) 3_765 .
N2 C8 C7 118.1(10) 3_765 .
N2 C8 C7 118.1(10) . .
C5 N1 C5 112.8(13) . 20_655
C5 N1 Mg1 123.6(7) . .
C5 N1 Mg1 123.6(7) 20_655 .
C8 N2 C8 116(2) 14_676 .
V1 O1 Mg1 0.0 14_666 14_666
V1 O1 Mg1 120.0 14_666 .
Mg1 O1 Mg1 120.0 14_666 .
V1 O1 V1 120.0 14_666 3_655
Mg1 O1 V1 120.0 14_666 3_655
Mg1 O1 V1 120.0 . 3_655
V1 O1 Mg1 120.0 14_666 3_655
Mg1 O1 Mg1 120.0 14_666 3_655
Mg1 O1 Mg1 120.0 . 3_655
V1 O1 Mg1 0.0 3_655 3_655
C4 O2 Mg1 133.1(6) . .
C12 C11 C1 125(2) . .
C11 C12 C13 116(2) . .
C14 C13 C12 119(2) . .
C13 C14 C2 125(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.952(4) .
Mg1 O2 1.989(5) 20_655
Mg1 O2 1.989(5) 16_556
Mg1 O2 1.989(5) .
Mg1 O2 1.989(5) 11_655
Mg1 N1 2.185(12) .
C1 C3 1.367(7) .
C1 C2 1.369(7) .
C1 C11 1.373(10) .
C1 C2 1.656(18) 10_556
C1 C1 1.688(19) 22_665
C2 C3 1.373(7) 13_666
C2 C14 1.374(10) .
C2 C1 1.656(18) 10_556
C2 C2 1.68(2) 22_665
C3 C1 1.367(7) 22_665
C3 C2 1.373(7) 13_666
C3 C2 1.373(7) 10_556
C3 C4 1.541(15) .
C4 O2 1.257(7) 22_665
C4 O2 1.257(7) .
C5 N1 1.312(14) .
C5 C6 1.392(15) .
C5 H5A 0.9500 .
C6 C7 1.359(14) .
C6 H6A 0.9500 .
C7 C6 1.359(14) 20_655
C7 C8 1.43(2) .
C8 N2 1.342(12) 3_765
C8 N2 1.342(12) .
N1 C5 1.312(14) 20_655
N2 C8 1.342(12) 14_676
O1 V1 1.952(4) 14_666
O1 Mg1 1.952(4) 14_666
O1 V1 1.952(4) 3_655
O1 Mg1 1.952(4) 3_655
C11 C12 1.368(11) .
C12 C13 1.370(10) .
C13 C14 1.369(10) .
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.
;
