#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/20/7032001.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_7032001
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         'C30 H26 Mg2 N4 O14'
_chemical_formula_sum            'C30 H26 Mg2 N4 O14'
_chemical_formula_weight         715.17
_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                 126.530(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3288(19)
_cell_length_b                   17.7491(19)
_cell_length_c                   12.8570(14)
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.98
_cell_volume                     3177.6(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7844
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9138
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0614
_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)+(0.0955P)²+5.8732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                1996
_reflns_number_total             2805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01883d2.cif
_cod_data_source_block           3
_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               7032001
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 0.2500 0.2500 0.5000 0.0188(4) Uani 1 2 d S
Mg2 Mg 0.5000 0.19483(8) 0.7500 0.0193(4) Uani 1 2 d S
O1 O 0.27454(17) 0.15291(13) 0.4371(2) 0.0249(6) Uani 1 1 d .
O2 O 0.41385(18) 0.11508(13) 0.6193(2) 0.0268(6) Uani 1 1 d .
O3 O 0.26395(17) -0.18616(13) 0.1467(2) 0.0242(6) Uani 1 1 d .
O4 O 0.41793(18) -0.20070(13) 0.3141(2) 0.0238(6) Uani 1 1 d .
O5 O 0.40262(17) 0.27875(12) 0.6132(2) 0.0241(6) Uani 1 1 d .
O6' O 0.6564(17) 0.3662(9) 0.4164(15) 0.126(12) Uani 0.20 1 d PDU
O6 O 0.6052(8) 0.3668(5) 0.3181(10) 0.138(3) Uani 0.80 1 d PDU
O7 O 0.6000(6) 0.2630(4) 0.4115(8) 0.159(3) Uani 1 1 d U
N1 N 0.4301(2) 0.33944(16) 0.5826(3) 0.0231(7) Uani 1 1 d .
N2 N 0.6246(6) 0.2929(5) 0.3487(8) 0.117(2) Uani 1 1 d DU
C1 C 0.3350(3) 0.03140(19) 0.4427(3) 0.0235(8) Uani 1 1 d .
C2 C 0.4071(3) -0.0213(2) 0.5110(4) 0.0431(12) Uani 1 1 d .
H2 H 0.4567 -0.0128 0.5978 0.080 Uiso 1 1 calc .
C3 C 0.4066(3) -0.0865(2) 0.4520(4) 0.0409(11) Uani 1 1 d .
H3 H 0.4564 -0.1210 0.4991 0.080 Uiso 1 1 calc .
C4 C 0.3330(3) -0.10102(19) 0.3244(3) 0.0232(8) Uani 1 1 d .
C5 C 0.2587(3) -0.0500(2) 0.2571(4) 0.0381(10) Uani 1 1 d .
H5 H 0.2071 -0.0603 0.1720 0.080 Uiso 1 1 calc .
C6 C 0.2603(3) 0.0165(2) 0.3152(4) 0.0351(10) Uani 1 1 d .
H6 H 0.2107 0.0512 0.2680 0.080 Uiso 1 1 calc .
C7 C 0.3417(3) 0.10570(19) 0.5049(3) 0.0222(8) Uani 1 1 d .
C8 C 0.3375(3) -0.16806(19) 0.2562(3) 0.0211(8) Uani 1 1 d .
C9 C 0.4785(3) 0.3320(2) 0.5320(4) 0.0371(10) Uani 1 1 d .
H9 H 0.4933 0.2842 0.5190 0.080 Uiso 1 1 calc .
C10 C 0.5063(3) 0.3940(2) 0.4993(5) 0.0388(11) Uani 1 1 d .
H10 H 0.5392 0.3879 0.4633 0.080 Uiso 1 1 calc .
C11 C 0.4862(3) 0.4660(2) 0.5188(3) 0.0265(9) Uani 1 1 d .
C12 C 0.4368(3) 0.4713(2) 0.5726(4) 0.0304(9) Uani 1 1 d .
H12 H 0.4223 0.5186 0.5882 0.080 Uiso 1 1 calc .
C13 C 0.4089(3) 0.4074(2) 0.6033(4) 0.0295(9) Uani 1 1 d .
H13 H 0.3752 0.4117 0.6385 0.080 Uiso 1 1 calc .
C14 C 0.6627(9) 0.2520(8) 0.2957(10) 0.143(4) Uani 1 1 d .
H14A H 0.6315 0.2695 0.2076 0.150 Uiso 1 1 calc .
H14B H 0.7302 0.2647 0.3440 0.150 Uiso 1 1 calc .
C15 C 0.6551(10) 0.1743(8) 0.2924(11) 0.182(6) Uani 1 1 d .
H15A H 0.6847 0.1532 0.2553 0.150 Uiso 1 1 calc .
H15B H 0.5885 0.1602 0.2408 0.150 Uiso 1 1 calc .
H15C H 0.6867 0.1555 0.3789 0.150 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 180.0 7_556 .
O1 Mg1 O3 87.73(10) 7_556 4
O1 Mg1 O3 92.27(10) . 4
O1 Mg1 O3 92.27(10) 7_556 6_556
O1 Mg1 O3 87.73(10) . 6_556
O3 Mg1 O3 180.00(11) 4 6_556
O1 Mg1 O5 90.34(9) 7_556 7_556
O1 Mg1 O5 89.66(9) . 7_556
O3 Mg1 O5 94.69(9) 4 7_556
O3 Mg1 O5 85.31(9) 6_556 7_556
O1 Mg1 O5 89.66(9) 7_556 .
O1 Mg1 O5 90.34(9) . .
O3 Mg1 O5 85.31(9) 4 .
O3 Mg1 O5 94.69(9) 6_556 .
O5 Mg1 O5 180.00(9) 7_556 .
O1 Mg1 Mg2 73.01(7) 7_556 7_556
O1 Mg1 Mg2 106.99(7) . 7_556
O3 Mg1 Mg2 67.82(7) 4 7_556
O3 Mg1 Mg2 112.18(7) 6_556 7_556
O5 Mg1 Mg2 31.91(6) 7_556 7_556
O5 Mg1 Mg2 148.09(6) . 7_556
O1 Mg1 Mg2 106.99(7) 7_556 .
O1 Mg1 Mg2 73.01(7) . .
O3 Mg1 Mg2 112.18(7) 4 .
O3 Mg1 Mg2 67.82(7) 6_556 .
O5 Mg1 Mg2 148.09(6) 7_556 .
O5 Mg1 Mg2 31.91(6) . .
Mg2 Mg1 Mg2 180.0 7_556 .
O2 Mg2 O2 90.88(15) . 2_656
O2 Mg2 O4 92.73(10) . 5_656
O2 Mg2 O4 91.40(10) 2_656 5_656
O2 Mg2 O4 91.40(10) . 6_556
O2 Mg2 O4 92.73(10) 2_656 6_556
O4 Mg2 O4 174.11(15) 5_656 6_556
O2 Mg2 O5 176.81(10) . 2_656
O2 Mg2 O5 88.47(9) 2_656 2_656
O4 Mg2 O5 84.16(10) 5_656 2_656
O4 Mg2 O5 91.75(10) 6_556 2_656
O2 Mg2 O5 88.47(9) . .
O2 Mg2 O5 176.81(10) 2_656 .
O4 Mg2 O5 91.75(10) 5_656 .
O4 Mg2 O5 84.16(10) 6_556 .
O5 Mg2 O5 92.35(14) 2_656 .
O2 Mg2 Mg1 144.97(8) . 2_656
O2 Mg2 Mg1 63.60(7) 2_656 2_656
O4 Mg2 Mg1 66.07(7) 5_656 2_656
O4 Mg2 Mg1 112.22(7) 6_556 2_656
O5 Mg2 Mg1 32.53(6) 2_656 2_656
O5 Mg2 Mg1 118.28(8) . 2_656
O2 Mg2 Mg1 63.60(7) . .
O2 Mg2 Mg1 144.97(8) 2_656 .
O4 Mg2 Mg1 112.22(7) 5_656 .
O4 Mg2 Mg1 66.07(7) 6_556 .
O5 Mg2 Mg1 118.28(8) 2_656 .
O5 Mg2 Mg1 32.53(6) . .
Mg1 Mg2 Mg1 149.07(5) 2_656 .
C7 O1 Mg1 127.2(2) . .
C7 O2 Mg2 143.0(2) . .
C8 O3 Mg1 130.3(2) . 4_545
C8 O4 Mg2 122.1(2) . 5_656
N1 O5 Mg2 123.94(19) . .
N1 O5 Mg1 119.80(18) . .
Mg2 O5 Mg1 115.56(10) . .
O6 O6' N2 62.5(7) . .
O6' O6 N2 75.4(8) . .
O5 N1 C13 119.0(3) . .
O5 N1 C9 120.2(3) . .
C13 N1 C9 120.9(3) . .
O7 N2 O6 119.0(8) . .
O7 N2 C14 122.8(8) . .
O6 N2 C14 117.9(9) . .
O7 N2 O6' 98.4(13) . .
O6 N2 O6' 42.2(5) . .
C14 N2 O6' 128.6(15) . .
C2 C1 C6 118.7(3) . .
C2 C1 C7 120.0(3) . .
C6 C1 C7 121.2(3) . .
C1 C2 C3 120.8(4) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 120.7(4) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 118.8(3) . .
C3 C4 C8 120.6(3) . .
C5 C4 C8 120.4(3) . .
C4 C5 C6 120.6(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C1 C6 C5 120.4(3) . .
C1 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
O2 C7 O1 125.9(3) . .
O2 C7 C1 116.5(3) . .
O1 C7 C1 117.6(3) . .
O3 C8 O4 124.8(3) . .
O3 C8 C4 119.1(3) . .
O4 C8 C4 116.1(3) . .
N1 C9 C10 120.5(4) . .
N1 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C11 121.1(4) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C12 116.7(3) . .
C10 C11 C11 121.9(5) . 5_666
C12 C11 C11 121.5(4) . 5_666
C13 C12 C11 120.7(3) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
N1 C13 C12 120.1(4) . .
N1 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C15 C14 N2 117.8(10) . .
C15 C14 H14A 107.9 . .
N2 C14 H14A 107.9 . .
C15 C14 H14B 107.9 . .
N2 C14 H14B 107.9 . .
H14A C14 H14B 107.2 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.053(2) 7_556
Mg1 O1 2.053(2) .
Mg1 O3 2.087(2) 4
Mg1 O3 2.087(2) 6_556
Mg1 O5 2.189(2) 7_556
Mg1 O5 2.189(2) .
Mg1 Mg2 3.6716(5) 7_556
Mg1 Mg2 3.6716(5) .
Mg2 O2 2.017(3) .
Mg2 O2 2.017(3) 2_656
Mg2 O4 2.027(2) 5_656
Mg2 O4 2.027(2) 6_556
Mg2 O5 2.151(2) 2_656
Mg2 O5 2.151(2) .
Mg2 Mg1 3.6716(5) 2_656
O1 C7 1.269(4) .
O2 C7 1.251(4) .
O3 C8 1.254(4) .
O3 Mg1 2.087(2) 4_545
O4 C8 1.264(4) .
O4 Mg2 2.027(2) 5_656
O5 N1 1.328(4) .
O6' O6 1.025(10) .
O6' N2 1.477(10) .
O6 N2 1.354(8) .
O7 N2 1.235(8) .
N1 C13 1.333(5) .
N1 C9 1.339(5) .
N2 C14 1.401(11) .
C1 C2 1.378(5) .
C1 C6 1.381(5) .
C1 C7 1.510(5) .
C2 C3 1.381(5) .
C2 H2 0.9300 .
C3 C4 1.376(5) .
C3 H3 0.9300 .
C4 C5 1.378(5) .
C4 C8 1.507(5) .
C5 C6 1.389(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C9 C10 1.364(5) .
C9 H9 0.9300 .
C10 C11 1.385(5) .
C10 H10 0.9300 .
C11 C12 1.388(6) .
C11 C11 1.481(7) 5_666
C12 C13 1.380(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.385(16) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
