#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/19/7031998.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_7031998
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         'C26 H16 Mg2 N2 O10'
_chemical_formula_sum            'C26 H16 Mg2 N2 O10'
_chemical_formula_weight         565.03
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.619(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.608(8)
_cell_length_b                   17.506(7)
_cell_length_c                   12.967(5)
_cell_measurement_reflns_used    3136
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      1.97
_cell_volume                     3166(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8567
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.8218
_exptl_absorpt_correction_T_min  0.1157
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0035(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1639P)²+1.8245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2674
_reflns_number_gt                1982
_reflns_number_total             3136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01883d2.cif
_cod_data_source_block           1a
_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_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7031998
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.0000 0.19546(9) 0.2500 0.0279(5) Uani 1 2 d S
Mg2 Mg 0.2500 0.2500 0.5000 0.0266(5) Uani 1 2 d S
O1 O 0.07801(19) 0.20078(15) 0.1842(3) 0.0366(7) Uani 1 1 d .
O2 O 0.23280(19) 0.18790(15) 0.3520(3) 0.0365(7) Uani 1 1 d .
O3 O 0.22751(19) -0.15054(14) 0.0619(3) 0.0371(7) Uani 1 1 d .
O4 O 0.08758(19) -0.11428(15) -0.1199(3) 0.0404(8) Uani 1 1 d .
O5 O 0.09906(18) 0.27895(14) 0.3888(2) 0.0341(7) Uani 1 1 d .
N1 N 0.0727(2) 0.33946(17) 0.4214(3) 0.0340(8) Uani 1 1 d .
C1 C 0.1639(3) 0.1024(2) 0.1756(4) 0.0363(10) Uani 1 1 d .
C2 C 0.0904(4) 0.0875(3) 0.0459(5) 0.0720(19) Uani 1 1 d .
H2 H 0.0399 0.1219 -0.0024 0.080 Uiso 1 1 calc .
C3 C 0.0914(4) 0.0213(3) -0.0128(5) 0.0668(18) Uani 1 1 d .
H3 H 0.0419 0.0122 -0.1004 0.080 Uiso 1 1 calc .
C4 C 0.1647(3) -0.0307(2) 0.0573(4) 0.0337(9) Uani 1 1 d .
C5 C 0.2381(3) -0.0143(3) 0.1837(4) 0.0572(15) Uani 1 1 d .
H5 H 0.2890 -0.0483 0.2316 0.080 Uiso 1 1 calc .
C6 C 0.2385(3) 0.0515(3) 0.2422(4) 0.0584(15) Uani 1 1 d .
H6 H 0.2902 0.0616 0.3282 0.080 Uiso 1 1 calc .
C7 C 0.1582(3) 0.1686(2) 0.2417(4) 0.0318(9) Uani 1 1 d .
C8 C 0.1598(3) -0.1044(2) -0.0055(4) 0.0321(9) Uani 1 1 d .
C9 C 0.0897(3) 0.4093(2) 0.3978(4) 0.0434(11) Uani 1 1 d .
H9 H 0.1217 0.4146 0.3617 0.080 Uiso 1 1 calc .
C10 C 0.0605(3) 0.4733(2) 0.4263(4) 0.0441(11) Uani 1 1 d .
H10 H 0.0714 0.5215 0.4076 0.080 Uiso 1 1 calc .
C11 C 0.0150(3) 0.4663(2) 0.4827(4) 0.0379(10) Uani 1 1 d .
C12 C 0.0022(4) 0.3931(3) 0.5090(6) 0.0563(14) Uani 1 1 d .
H12 H -0.0275 0.3858 0.5479 0.080 Uiso 1 1 calc .
C13 C 0.0323(4) 0.3309(3) 0.4787(5) 0.0530(13) Uani 1 1 d .
H13 H 0.0241 0.2822 0.4990 0.080 Uiso 1 1 calc .
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
O1 Mg1 O1 174.70(17) 2 .
O1 Mg1 O4 90.92(12) 2 5
O1 Mg1 O4 92.82(12) . 5
O1 Mg1 O4 92.82(12) 2 6_556
O1 Mg1 O4 90.92(12) . 6_556
O4 Mg1 O4 90.41(17) 5 6_556
O1 Mg1 O5 91.66(11) 2 .
O1 Mg1 O5 84.72(11) . .
O4 Mg1 O5 176.99(11) 5 .
O4 Mg1 O5 87.90(11) 6_556 .
O1 Mg1 O5 84.72(11) 2 2
O1 Mg1 O5 91.66(11) . 2
O4 Mg1 O5 87.90(11) 5 2
O4 Mg1 O5 176.99(11) 6_556 2
O5 Mg1 O5 93.90(15) . 2
O1 Mg1 Mg2 66.43(9) 2 2
O1 Mg1 Mg2 112.07(9) . 2
O4 Mg1 Mg2 63.29(8) 5 2
O4 Mg1 Mg2 144.82(9) 6_556 2
O5 Mg1 Mg2 119.27(9) . 2
O5 Mg1 Mg2 32.29(7) 2 2
O3 Mg2 O3 180.00(7) 6_556 4
O3 Mg2 O2 87.89(12) 6_556 .
O3 Mg2 O2 92.11(12) 4 .
O3 Mg2 O2 92.11(12) 6_556 7_556
O3 Mg2 O2 87.89(12) 4 7_556
O2 Mg2 O2 180.0 . 7_556
O3 Mg2 O5 90.44(11) 6_556 .
O3 Mg2 O5 89.56(11) 4 .
O2 Mg2 O5 94.59(10) . .
O2 Mg2 O5 85.41(10) 7_556 .
O3 Mg2 O5 89.56(11) 6_556 7_556
O3 Mg2 O5 90.44(11) 4 7_556
O2 Mg2 O5 85.41(10) . 7_556
O2 Mg2 O5 94.59(10) 7_556 7_556
O5 Mg2 O5 180.0 . 7_556
O3 Mg2 Mg1 106.83(8) 6_556 7_556
O3 Mg2 Mg1 73.17(8) 4 7_556
O2 Mg2 Mg1 112.10(8) . 7_556
O2 Mg2 Mg1 67.90(8) 7_556 7_556
O5 Mg2 Mg1 148.23(7) . 7_556
O5 Mg2 Mg1 31.77(7) 7_556 7_556
C7 O1 Mg1 122.5(2) . .
C7 O2 Mg2 131.0(3) . .
C8 O3 Mg2 127.0(2) . 4_545
C8 O4 Mg1 143.1(3) . 5
N1 O5 Mg1 123.4(2) . .
N1 O5 Mg2 119.94(19) . .
Mg1 O5 Mg2 115.95(11) . .
C13 N1 O5 120.4(3) . .
C13 N1 C9 120.5(4) . .
O5 N1 C9 119.1(3) . .
C6 C1 C2 117.9(4) . .
C6 C1 C7 121.4(4) . .
C2 C1 C7 120.6(4) . .
C1 C2 C3 120.5(4) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 120.6(4) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 118.4(4) . .
C5 C4 C8 122.2(3) . .
C3 C4 C8 119.3(4) . .
C4 C5 C6 121.5(4) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C1 C6 C5 121.0(4) . .
C1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
O1 C7 O2 124.5(4) . .
O1 C7 C1 117.1(3) . .
O2 C7 C1 118.3(3) . .
O4 C8 O3 126.0(3) . .
O4 C8 C4 116.5(3) . .
O3 C8 C4 117.4(3) . .
N1 C9 C10 120.7(4) . .
N1 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C11 120.3(4) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 116.6(4) . .
C12 C11 C11 121.8(5) . 5_566
C10 C11 C11 121.5(5) . 5_566
C13 C12 C11 121.2(4) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
N1 C13 C12 120.7(4) . .
N1 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.013(3) 2
Mg1 O1 2.013(3) .
Mg1 O4 2.017(3) 5
Mg1 O4 2.017(3) 6_556
Mg1 O5 2.141(3) .
Mg1 O5 2.141(3) 2
Mg1 Mg2 3.6574(14) 2
Mg2 O3 2.055(3) 6_556
Mg2 O3 2.055(3) 4
Mg2 O2 2.061(3) .
Mg2 O2 2.061(3) 7_556
Mg2 O5 2.173(3) .
Mg2 O5 2.173(3) 7_556
Mg2 Mg1 3.6574(14) 7_556
O1 C7 1.258(5) .
O2 C7 1.262(5) .
O3 C8 1.252(4) .
O3 Mg2 2.055(3) 4_545
O4 C8 1.242(5) .
O4 Mg1 2.017(3) 5
O5 N1 1.325(4) .
N1 C13 1.315(6) .
N1 C9 1.337(5) .
C1 C6 1.372(6) .
C1 C2 1.383(6) .
C1 C7 1.480(5) .
C2 C3 1.393(6) .
C2 H2 0.9300 .
C3 C4 1.374(6) .
C3 H3 0.9300 .
C4 C5 1.361(6) .
C4 C8 1.500(5) .
C5 C6 1.377(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C9 C10 1.375(6) .
C9 H9 0.9300 .
C10 C11 1.380(6) .
C10 H10 0.9300 .
C11 C12 1.380(6) .
C11 C11 1.471(8) 5_566
C12 C13 1.368(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.234 0.250 -0.016 527 130 ' '
2 0.734 0.750 -0.016 527 130 ' '
