#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:07:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180026 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/20/7032003.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_7032003
loop_
_publ_author_name
'Liu, Dan'
'Liu, Xiaojuan'
'Liu, Yongxin'
'Yu, Yang'
'Chen, Fanglin'
'Wang, Cheng'
_publ_section_title
;
 Host-guest interaction dictated selective adsorption and fluorescence
 quenching of a luminescent lightweight metal-organic framework toward
 liquid explosives.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15237
_journal_page_last               15244
_journal_paper_doi               10.1039/c4dt01883d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C38 H26 Mg2 N4 O14'
_chemical_formula_sum            'C38 H26 Mg2 N4 O14'
_chemical_formula_weight         811.25
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 130.1130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2119(13)
_cell_length_b                   16.1935(11)
_cell_length_c                   14.0617(17)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.103
_cell_measurement_theta_min      1.925
_cell_volume                     3345.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.991
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8295
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.103
_diffrn_reflns_theta_min         1.925
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_correction_T_min  0.1246
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0056(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0873
_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)+(0.1768P)²+10.0318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2544
_refine_ls_wR_factor_ref         0.2690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2360
_reflns_number_total             2950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01883d2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031997--7032004.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7032003
#BEGIN Tags that were not found in dictionaries:
_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           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Mg1 Mg 0.0000 0.43811(10) 0.7500 0.0169(5) Uani 1 2 d S T P
Mg2 Mg 0.0000 0.5000 1.0000 0.0160(5) Uani 1 2 d S . P
O1 O 0.07099(18) 0.39078(16) 1.0562(3) 0.0245(7) Uani 1 1 d . . .
O2 O 0.03863(19) 0.35074(16) 0.8791(3) 0.0253(7) Uani 1 1 d . . .
O3 O 0.37458(18) 0.05536(17) 1.1968(2) 0.0249(7) Uani 1 1 d . . .
O4 O 0.38196(18) 0.06386(17) 1.3615(2) 0.0244(7) Uani 1 1 d . . .
O5 O -0.03763(18) 0.53026(17) 0.6127(2) 0.0230(7) Uani 1 1 d . . .
O6 O 0.0500(10) -0.1392(9) 0.6690(14) 0.214(5) Uani 1 1 d . U .
O7 O -0.0695(11) -0.0664(19) 0.6096(18) 0.119(9) Uani 0.4 1 d D U P
O7' O -0.0757(7) -0.0737(13) 0.5619(13) 0.110(5) Uani 0.6 1 d D U P
N1 N -0.0965(2) 0.5909(2) 0.5794(3) 0.0221(8) Uani 1 1 d . . .
N2 N 0.0163(8) -0.0705(9) 0.6456(13) 0.168(5) Uani 1 1 d D U .
C1 C 0.1411(3) 0.2703(3) 1.0574(4) 0.0289(10) Uani 1 1 d . . .
C2 C 0.2034(8) 0.2676(8) 1.1919(12) 0.028(3) Uani 0.5 1 d . . P
C2' C 0.1694(10) 0.2392(9) 1.1709(13) 0.040(3) Uani 0.5 1 d . . P
C3 C 0.2666(8) 0.2060(8) 1.2521(11) 0.029(3) Uani 0.5 1 d . . P
C3' C 0.2318(10) 0.1761(10) 1.2304(13) 0.043(3) Uani 0.5 1 d . . P
C4 C 0.2720(3) 0.1440(3) 1.1828(4) 0.0291(10) Uani 1 1 d . . .
C5 C 0.2253(3) 0.1597(3) 1.0581(4) 0.0363(11) Uani 1 1 d . . .
C6 C 0.1601(3) 0.2214(3) 0.9961(4) 0.0360(11) Uani 1 1 d . . .
C7 C 0.0774(3) 0.3426(2) 0.9915(4) 0.0215(9) Uani 1 1 d . . .
C8 C 0.3483(3) 0.0822(2) 1.2527(4) 0.0220(9) Uani 1 1 d . . .
C9 C -0.0692(3) 0.6691(3) 0.5986(5) 0.0355(11) Uani 1 1 d . . .
H9 H -0.0100 0.6811 0.6320 0.080 Uiso 1 1 calc . U .
C10 C -0.1280(3) 0.7325(3) 0.5695(5) 0.0393(12) Uani 1 1 d . . .
H10 H -0.1075 0.7868 0.5852 0.080 Uiso 1 1 calc . U .
C11 C -0.2171(3) 0.7163(3) 0.5172(4) 0.0266(9) Uani 1 1 d . . .
C12 C -0.2437(3) 0.6337(3) 0.4946(5) 0.0356(11) Uani 1 1 d . . .
H12 H -0.3032 0.6199 0.4586 0.080 Uiso 1 1 calc . U .
C13 C -0.1826(3) 0.5722(3) 0.5253(4) 0.0322(10) Uani 1 1 d . . .
H13 H -0.2015 0.5173 0.5083 0.080 Uiso 1 1 calc . U .
C14 C 0.0587(7) 0.0069(7) 0.6646(10) 0.105(3) Uani 1 1 d D . .
C15 C 0.0116(10) 0.0769(8) 0.6375(17) 0.162(6) Uani 1 1 d D . .
H15 H -0.0493 0.0785 0.6019 0.120 Uiso 1 1 calc . U .
C16 C 0.0636(9) 0.1450(8) 0.6685(14) 0.137(4) Uani 1 1 d D U .
H16 H 0.0380 0.1965 0.6580 0.100 Uiso 1 1 calc . U .
C17 C 0.1506(11) 0.1419(10) 0.7139(17) 0.172(6) Uani 1 1 d D U .
H17 H 0.1822 0.1905 0.7288 0.130 Uiso 1 1 calc . U .
C18 C 0.1931(10) 0.0650(9) 0.7384(15) 0.153(5) Uani 1 1 d D U .
H18 H 0.2539 0.0626 0.7737 0.120 Uiso 1 1 calc . U .
C19 C 0.1459(8) -0.0052(9) 0.7107(12) 0.126(4) Uani 1 1 d D . .
H19 H 0.1705 -0.0573 0.7220 0.120 Uiso 1 1 calc . U .
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'
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
O3 Mg1 O3 173.98(18) 7_557 8_455
O3 Mg1 O2 91.69(12) 7_557 2_556
O3 Mg1 O2 92.51(12) 8_455 2_556
O3 Mg1 O2 92.51(12) 7_557 .
O3 Mg1 O2 91.69(12) 8_455 .
O2 Mg1 O2 91.50(17) 2_556 .
O3 Mg1 O5 90.02(11) 7_557 2_556
O3 Mg1 O5 85.82(11) 8_455 2_556
O2 Mg1 O5 178.21(11) 2_556 2_556
O2 Mg1 O5 87.90(11) . 2_556
O3 Mg1 O5 85.82(11) 7_557 .
O3 Mg1 O5 90.02(11) 8_455 .
O2 Mg1 O5 87.90(11) 2_556 .
O2 Mg1 O5 178.21(11) . .
O5 Mg1 O5 92.75(16) 2_556 .
O3 Mg1 Mg2 111.70(8) 7_557 .
O3 Mg1 Mg2 66.51(8) 8_455 .
O2 Mg1 Mg2 145.62(9) 2_556 .
O2 Mg1 Mg2 63.72(8) . .
O5 Mg1 Mg2 32.81(7) 2_556 .
O5 Mg1 Mg2 117.52(9) . .
O3 Mg1 Mg2 66.51(8) 7_557 2_556
O3 Mg1 Mg2 111.70(8) 8_455 2_556
O2 Mg1 Mg2 63.72(8) 2_556 2_556
O2 Mg1 Mg2 145.63(9) . 2_556
O5 Mg1 Mg2 117.52(9) 2_556 2_556
O5 Mg1 Mg2 32.81(7) . 2_556
Mg2 Mg1 Mg2 148.17(5) . 2_556
O1 Mg2 O1 180.0 5_567 .
O1 Mg2 O4 90.85(11) 5_567 8_455
O1 Mg2 O4 89.15(11) . 8_455
O1 Mg2 O4 89.15(11) 5_567 4_557
O1 Mg2 O4 90.85(11) . 4_557
O4 Mg2 O4 180.0 8_455 4_557
O1 Mg2 O5 91.37(11) 5_567 6_566
O1 Mg2 O5 88.63(11) . 6_566
O4 Mg2 O5 84.08(10) 8_455 6_566
O4 Mg2 O5 95.92(10) 4_557 6_566
O1 Mg2 O5 88.63(11) 5_567 2_556
O1 Mg2 O5 91.37(11) . 2_556
O4 Mg2 O5 95.92(10) 8_455 2_556
O4 Mg2 O5 84.08(10) 4_557 2_556
O5 Mg2 O5 180.0 6_566 2_556
O1 Mg2 Mg1 73.88(8) 5_567 5_567
O1 Mg2 Mg1 106.12(8) . 5_567
O4 Mg2 Mg1 111.22(8) 8_455 5_567
O4 Mg2 Mg1 68.78(8) 4_557 5_567
O5 Mg2 Mg1 32.53(7) 6_566 5_567
O5 Mg2 Mg1 147.47(7) 2_556 5_567
O1 Mg2 Mg1 106.12(8) 5_567 .
O1 Mg2 Mg1 73.88(8) . .
O4 Mg2 Mg1 68.78(8) 8_455 .
O4 Mg2 Mg1 111.22(8) 4_557 .
O5 Mg2 Mg1 147.47(7) 6_566 .
O5 Mg2 Mg1 32.53(7) 2_556 .
Mg1 Mg2 Mg1 180.0 5_567 .
C7 O1 Mg2 127.1(2) . .
C7 O2 Mg1 141.6(3) . .
C8 O3 Mg1 128.1(3) . 7_557
C8 O4 Mg2 131.0(2) . 4_547
N1 O5 Mg1 122.7(2) . .
N1 O5 Mg2 120.9(2) . 2_556
Mg1 O5 Mg2 114.66(12) . 2_556
O7' O7 N2 74.8(13) . .
O7 O7' N2 79.4(13) . .
C9 N1 O5 119.6(3) . .
C9 N1 C13 120.9(4) . .
O5 N1 C13 119.5(3) . .
O6 N2 O7' 111.7(15) . .
O6 N2 O7 116.4(18) . .
O7' N2 O7 25.9(4) . .
O6 N2 C14 127.7(12) . .
O7' N2 C14 117.7(13) . .
O7 N2 C14 115.4(16) . .
C6 C1 C2' 116.0(6) . .
C6 C1 C2 118.0(6) . .
C2' C1 C2 27.9(5) . .
C6 C1 C7 119.8(4) . .
C2' C1 C7 123.0(6) . .
C2 C1 C7 119.2(6) . .
C2' C2 C3 90(2) . .
C2' C2 C1 72.7(19) . .
C3 C2 C1 119.3(10) . .
C2' C2 C3' 62.3(19) . .
C3 C2 C3' 27.5(6) . .
C1 C2 C3' 107.1(9) . .
C2 C2' C3' 91(2) . .
C2 C2' C1 79.4(19) . .
C3' C2' C1 120.4(11) . .
C2 C2' C3 63.3(19) . .
C3' C2' C3 28.0(7) . .
C1 C2' C3 111.6(10) . .
C3' C3 C2 90.9(19) . .
C3' C3 C4 72.3(18) . .
C2 C3 C4 120.7(10) . .
C3' C3 C2' 64.1(17) . .
C2 C3 C2' 26.9(6) . .
C4 C3 C2' 108.9(9) . .
C3 C3' C2' 88(2) . .
C3 C3' C4 78.7(19) . .
C2' C3' C4 121.0(11) . .
C3 C3' C2 61.6(18) . .
C2' C3' C2 26.4(7) . .
C4 C3' C2 111.4(11) . .
C5 C4 C3' 115.4(6) . .
C5 C4 C3 117.1(6) . .
C3' C4 C3 29.0(6) . .
C5 C4 C8 120.9(4) . .
C3' C4 C8 122.5(6) . .
C3 C4 C8 118.9(6) . .
C4 C5 C6 121.0(4) . .
C1 C6 C5 121.0(4) . .
O2 C7 O1 126.3(3) . .
O2 C7 C1 116.6(3) . .
O1 C7 C1 117.0(3) . .
O4 C8 O3 125.6(4) . .
O4 C8 C4 118.3(3) . .
O3 C8 C4 116.0(3) . .
N1 C9 C10 120.6(4) . .
N1 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C11 120.8(4) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C12 116.7(4) . .
C10 C11 C11 122.1(5) . 7_466
C12 C11 C11 121.1(5) . 7_466
C13 C12 C11 120.6(4) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
N1 C13 C12 120.4(4) . .
N1 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C19 130.6(13) . .
C15 C14 N2 119.4(11) . .
C19 C14 N2 110.0(11) . .
C14 C15 C16 111.9(13) . .
C14 C15 H15 124.1 . .
C16 C15 H15 124.1 . .
C17 C16 C15 123.5(14) . .
C17 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
C16 C17 C18 119.7(15) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 120.0(14) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C14 114.2(13) . .
C18 C19 H19 122.9 . .
C14 C19 H19 122.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O3 2.013(3) 7_557
Mg1 O3 2.013(3) 8_455
Mg1 O2 2.027(3) 2_556
Mg1 O2 2.027(3) .
Mg1 O5 2.163(3) 2_556
Mg1 O5 2.163(3) .
Mg1 Mg2 3.6555(6) .
Mg1 Mg2 3.6555(6) 2_556
Mg2 O1 2.055(3) 5_567
Mg2 O1 2.055(3) .
Mg2 O4 2.077(3) 8_455
Mg2 O4 2.077(3) 4_557
Mg2 O5 2.180(3) 6_566
Mg2 O5 2.180(3) 2_556
Mg2 Mg1 3.6555(6) 5_567
O1 C7 1.263(5) .
O2 C7 1.247(5) .
O3 C8 1.254(5) .
O3 Mg1 2.014(3) 7_557
O4 C8 1.254(5) .
O4 Mg2 2.077(3) 4_547
O5 N1 1.334(4) .
O5 Mg2 2.180(3) 2_556
O6 N2 1.219(15) .
O7 O7' 0.612(10) .
O7 N2 1.380(10) .
O7' N2 1.354(10) .
N1 C9 1.330(6) .
N1 C13 1.336(6) .
N2 C14 1.423(16) .
C1 C6 1.382(6) .
C1 C2' 1.405(14) .
C1 C2 1.447(14) .
C1 C7 1.505(5) .
C2 C2' 0.689(13) .
C2 C3 1.363(19) .
C2 C3' 1.550(19) .
C2' C3' 1.373(18) .
C2' C3 1.526(18) .
C3 C3' 0.716(15) .
C3 C4 1.449(13) .
C3' C4 1.408(14) .
C4 C5 1.385(6) .
C4 C8 1.503(6) .
C5 C6 1.386(6) .
C9 C10 1.379(6) .
C9 H9 0.9300 .
C10 C11 1.385(7) .
C10 H10 0.9300 .
C11 C12 1.394(7) .
C11 C11 1.496(8) 7_466
C12 C13 1.379(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.344(13) .
C14 C19 1.365(12) .
C15 C16 1.358(14) .
C15 H15 0.9300 .
C16 C17 1.353(14) .
C16 H16 0.9300 .
C17 C18 1.405(15) .
C17 H17 0.9300 .
C18 C19 1.346(14) .
C18 H18 0.9300 .
C19 H19 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 O1 0.93 2.66 3.260(5) 123.3 6_565
C10 H10 O7 0.93 2.45 3.37(3) 174.3 1_565
C10 H10 O7' 0.93 2.42 3.32(2) 163.1 1_565
C12 H12 O7 0.93 2.15 3.073(18) 169.5 7_456
C12 H12 O7' 0.93 2.28 3.171(13) 160.5 7_456
