#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:05:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180025 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/19/7031997.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_7031997
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         'C32 H30 Mg2 N4 O12'
_chemical_formula_sum            'C32 H30 Mg2 N4 O12'
_chemical_formula_weight         711.22
_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                 130.542(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.510(5)
_cell_length_b                   16.894(4)
_cell_length_c                   13.924(6)
_cell_measurement_reflns_used    3258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.092
_cell_measurement_theta_min      3.086
_cell_volume                     3308.8(19)
_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      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0366
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9006
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.092
_diffrn_reflns_theta_min         3.086
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9428
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0565
_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)+(0.1085P)²+2.5892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2546
_reflns_number_total             3258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01883d2.cif
_cod_data_source_block           1
_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_original_cell_volume        3308.8(18)
_cod_database_code               7031997
#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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.30790(6) 0.2500 0.0186(3) Uani 1 2 d S T P . .
Mg2 Mg 0.7500 0.2500 0.5000 0.0170(3) Uani 1 2 d S . P . .
O1 O 0.58840(12) 0.39131(10) 0.38060(17) 0.0311(5) Uani 1 1 d . . . . .
O2 O 0.73061(13) 0.35318(10) 0.55848(17) 0.0298(4) Uani 1 1 d . . . . .
O3 O 0.57600(13) 0.69797(10) 0.69239(17) 0.0278(4) Uani 1 1 d . . . . .
O4 O 0.73030(12) 0.68590(10) 0.85797(16) 0.0282(4) Uani 1 1 d . . . . .
O5 O 0.40079(12) 0.21990(10) 0.11233(17) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.42669(14) 0.15949(12) 0.0791(2) 0.0258(5) Uani 1 1 d . . . . .
C1 C 0.66494(17) 0.47305(14) 0.5586(2) 0.0261(6) Uani 1 1 d . . . . .
C2 C 0.5883(2) 0.52371(18) 0.4945(3) 0.0411(7) Uani 1 1 d . . . . .
H2 H 0.5370 0.5149 0.4094 0.080 Uiso 1 1 calc . U . . .
C3 C 0.5867(2) 0.58751(17) 0.5553(3) 0.0411(8) Uani 1 1 d . . . . .
H3 H 0.5340 0.6207 0.5109 0.080 Uiso 1 1 calc . U . . .
C4 C 0.66245(17) 0.60262(15) 0.6809(2) 0.0258(6) Uani 1 1 d . . . . .
C5 C 0.7398(2) 0.5533(2) 0.7436(3) 0.0486(9) Uani 1 1 d . . . . .
H5 H 0.7923 0.5635 0.8277 0.080 Uiso 1 1 calc . U . . .
C6 C 0.7410(2) 0.48842(19) 0.6837(3) 0.0469(9) Uani 1 1 d . . . . .
H6 H 0.7936 0.4551 0.7283 0.080 Uiso 1 1 calc . U . . .
C7 C 0.66110(17) 0.40000(14) 0.4938(2) 0.0249(5) Uani 1 1 d . . . . .
C8 C 0.65645(17) 0.66775(14) 0.7493(2) 0.0232(5) Uani 1 1 d . . . . .
C9 C 0.4630(2) 0.17348(17) 0.0232(3) 0.0406(7) Uani 1 1 d . . . . .
H9 H 0.4684 0.2252 0.0056 0.080 Uiso 1 1 calc . U . . .
C10 C 0.4922(2) 0.11144(18) -0.0081(3) 0.0438(8) Uani 1 1 d . . . . .
H10 H 0.5174 0.1217 -0.0467 0.080 Uiso 1 1 calc . U . . .
C11 C 0.48461(18) 0.03385(15) 0.0170(3) 0.0307(6) Uani 1 1 d . . . . .
C12 C 0.4440(2) 0.02244(17) 0.0717(3) 0.0396(7) Uani 1 1 d . . . . .
H12 H 0.4364 -0.0287 0.0886 0.080 Uiso 1 1 calc . U . . .
C13 C 0.4149(2) 0.08566(16) 0.1012(3) 0.0353(6) Uani 1 1 d . . . . .
H13 H 0.3869 0.0771 0.1366 0.080 Uiso 1 1 calc . U . . .
N2 N 0.2175(5) 0.1672(4) 0.3697(7) 0.148(2) Uani 0.530(16) 1 d D . P A 1
O6 O 0.3669(6) 0.1556(5) 0.5714(9) 0.213(3) Uani 0.530(16) 1 d D . P A 1
C14 C 0.180(3) 0.124(2) 0.420(5) 0.35(2) Uani 0.530(16) 1 d D U P A 1
C15 C 0.1666(17) 0.2143(11) 0.2479(17) 0.173(8) Uani 0.530(16) 1 d D U P A 1
C16 C 0.3144(15) 0.2021(16) 0.451(2) 0.257(14) Uani 0.530(16) 1 d D U P A 1
N2' N 0.2175(5) 0.1672(4) 0.3697(7) 0.148(2) Uani 0.470(16) 1 d D . P A 2
O6' O 0.3669(6) 0.1556(5) 0.5714(9) 0.213(3) Uani 0.470(16) 1 d D . P A 2
C14' C 0.2500(11) 0.2180(8) 0.3292(15) 0.107(5) Uani 0.470(16) 1 d D U P A 2
C15' C 0.1222(11) 0.1305(13) 0.2852(18) 0.154(8) Uani 0.470(16) 1 d D U P A 2
C16' C 0.2739(10) 0.1316(8) 0.4922(11) 0.107(6) Uani 0.470(16) 1 d D . P A 2
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 174.38(11) 5_666 6_565
O3 Mg1 O1 91.49(8) 5_666 2_655
O3 Mg1 O1 92.42(8) 6_565 2_655
O3 Mg1 O1 92.42(8) 5_666 .
O3 Mg1 O1 91.49(8) 6_565 .
O1 Mg1 O1 91.83(11) 2_655 .
O3 Mg1 O5 84.79(8) 5_666 .
O3 Mg1 O5 91.35(7) 6_565 .
O1 Mg1 O5 87.56(7) 2_655 .
O1 Mg1 O5 177.12(7) . .
O3 Mg1 O5 91.35(7) 5_666 2_655
O3 Mg1 O5 84.79(8) 6_565 2_655
O1 Mg1 O5 177.12(7) 2_655 2_655
O1 Mg1 O5 87.56(7) . 2_655
O5 Mg1 O5 93.19(10) . 2_655
O3 Mg1 Mg2 65.89(6) 5_666 2_655
O3 Mg1 Mg2 112.49(6) 6_565 2_655
O1 Mg1 Mg2 63.28(5) 2_655 2_655
O1 Mg1 Mg2 145.03(6) . 2_655
O5 Mg1 Mg2 32.66(4) . 2_655
O5 Mg1 Mg2 118.46(6) 2_655 2_655
O3 Mg1 Mg2 112.49(6) 5_666 .
O3 Mg1 Mg2 65.89(6) 6_565 .
O1 Mg1 Mg2 145.03(6) 2_655 .
O1 Mg1 Mg2 63.28(5) . .
O5 Mg1 Mg2 118.46(6) . .
O5 Mg1 Mg2 32.66(4) 2_655 .
Mg2 Mg1 Mg2 149.17(3) 2_655 .
O2 Mg2 O2 180.0 7_656 .
O2 Mg2 O4 91.88(8) 7_656 6_565
O2 Mg2 O4 88.11(8) . 6_565
O2 Mg2 O4 88.12(8) 7_656 4_646
O2 Mg2 O4 91.89(8) . 4_646
O4 Mg2 O4 180.0 6_565 4_646
O2 Mg2 O5 90.58(7) 7_656 8_556
O2 Mg2 O5 89.42(7) . 8_556
O4 Mg2 O5 84.96(7) 6_565 8_556
O4 Mg2 O5 95.04(7) 4_646 8_556
O2 Mg2 O5 89.42(7) 7_656 2_655
O2 Mg2 O5 90.58(7) . 2_655
O4 Mg2 O5 95.04(7) 6_565 2_655
O4 Mg2 O5 84.96(7) 4_646 2_655
O5 Mg2 O5 180.00(7) 8_556 2_655
O2 Mg2 Mg1 73.31(5) 7_656 7_656
O2 Mg2 Mg1 106.69(5) . 7_656
O4 Mg2 Mg1 112.04(5) 6_565 7_656
O4 Mg2 Mg1 67.96(5) 4_646 7_656
O5 Mg2 Mg1 32.13(5) 8_556 7_656
O5 Mg2 Mg1 147.87(5) 2_655 7_656
O2 Mg2 Mg1 106.69(5) 7_656 .
O2 Mg2 Mg1 73.31(5) . .
O4 Mg2 Mg1 67.96(5) 6_565 .
O4 Mg2 Mg1 112.04(5) 4_646 .
O5 Mg2 Mg1 147.87(5) 8_556 .
O5 Mg2 Mg1 32.13(5) 2_655 .
Mg1 Mg2 Mg1 180.0 7_656 .
C7 O1 Mg1 142.56(17) . .
C7 O2 Mg2 127.64(16) . .
C8 O3 Mg1 125.10(16) . 5_666
C8 O4 Mg2 131.28(16) . 4_656
N1 O5 Mg1 122.98(13) . .
N1 O5 Mg2 120.53(13) . 2_655
Mg1 O5 Mg2 115.21(7) . 2_655
O5 N1 C13 119.0(2) . .
O5 N1 C9 119.8(2) . .
C13 N1 C9 121.2(2) . .
C6 C1 C2 118.6(2) . .
C6 C1 C7 121.6(2) . .
C2 C1 C7 119.6(2) . .
C1 C2 C3 120.7(2) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 120.8(2) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 118.3(2) . .
C5 C4 C8 121.1(2) . .
C3 C4 C8 120.4(2) . .
C4 C5 C6 121.1(3) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C1 C6 C5 120.4(3) . .
C1 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
O1 C7 O2 126.2(2) . .
O1 C7 C1 116.5(2) . .
O2 C7 C1 117.3(2) . .
O4 C8 O3 125.5(2) . .
O4 C8 C4 118.2(2) . .
O3 C8 C4 116.3(2) . .
N1 C9 C10 119.9(3) . .
N1 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 C11 121.1(3) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C12 116.6(2) . .
C10 C11 C11 121.7(3) . 5_655
C12 C11 C11 121.6(3) . 5_655
C13 C12 C11 120.9(3) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
N1 C13 C12 120.1(3) . .
N1 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C14 N2 C16 123(2) . .
C14 N2 C15 130(2) . .
C16 N2 C15 101.9(13) . .
N2 C16 O6 103.0(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O3 2.0246(18) 5_666
Mg1 O3 2.0246(18) 6_565
Mg1 O1 2.0251(19) 2_655
Mg1 O1 2.0252(19) .
Mg1 O5 2.1636(18) .
Mg1 O5 2.1636(18) 2_655
Mg1 Mg2 3.6807(8) 2_655
Mg1 Mg2 3.6807(8) .
Mg2 O2 2.0519(17) 7_656
Mg2 O2 2.0520(17) .
Mg2 O4 2.0686(18) 6_565
Mg2 O4 2.0686(18) 4_646
Mg2 O5 2.1955(17) 8_556
Mg2 O5 2.1955(17) 2_655
Mg2 Mg1 3.6807(8) 7_656
O1 C7 1.249(3) .
O2 C7 1.259(3) .
O3 C8 1.254(3) .
O3 Mg1 2.0246(18) 5_666
O4 C8 1.250(3) .
O4 Mg2 2.0685(18) 4_656
O5 N1 1.332(2) .
O5 Mg2 2.1955(17) 2_655
N1 C13 1.337(3) .
N1 C9 1.338(4) .
C1 C6 1.377(4) .
C1 C2 1.377(4) .
C1 C7 1.503(3) .
C2 C3 1.382(4) .
C2 H2 0.9300 .
C3 C4 1.379(4) .
C3 H3 0.9300 .
C4 C5 1.372(4) .
C4 C8 1.506(3) .
C5 C6 1.386(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C9 C10 1.373(4) .
C9 H9 0.9300 .
C10 C11 1.387(4) .
C10 H10 0.9300 .
C11 C12 1.389(4) .
C11 C11 1.485(5) 5_655
C12 C13 1.374(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
N2 C14 1.459(19) .
N2 C16 1.485(17) .
N2 C15 1.523(15) .
O6 C16 1.505(17) .
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 O3 0.93 2.38 2.870(3) 112.4 6_565
C10 H10 O6 0.93 2.45 3.336(7) 160.0 2_655
C12 H12 O6 0.93 2.43 3.327(8) 162.2 6
C13 H13 O2 0.93 2.62 3.228(3) 123.7 8_455
