#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:25:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180038 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/32/7033251.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_7033251
loop_
_publ_author_name
'Gao, Yanfei'
'Zhang, Xueqiong'
'Sun, Wei'
'Liu, Zhiliang'
_publ_section_title
;
 A robust microporous metal-organic framework as a highly selective and
 sensitive, instantaneous and colorimetric sensor for Eu³⁺
 ions.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1845
_journal_page_last               1849
_journal_paper_doi               10.1039/c4dt02752c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C20 H14 Mg N3 O5'
_chemical_formula_weight         400.65
_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
_audit_update_record
;
2014-05-04 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.798(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0685(17)
_cell_length_b                   14.6258(12)
_cell_length_c                   9.3457(9)
_cell_measurement_reflns_used    1475
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.7050
_cell_measurement_theta_min      2.7910
_cell_volume                     1942.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5284
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1716
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0654
_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)+(0.1214P)²+4.3350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                1381
_reflns_number_total             1716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02752c2.cif
_cod_data_source_block           exp_3068
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033251.cif.
;
_cod_original_cell_volume        1942.9(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7033251
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 0.5000 0.95728(9) -0.2500 0.0305(5) Uani 1 2 d SU
O1 O 0.60729(18) 0.94682(18) -0.0193(3) 0.0467(7) Uani 1 1 d U
O2 O 0.60016(17) 1.03281(17) 0.1710(3) 0.0408(7) Uani 1 1 d U
N2 N 1.0000 0.8062(3) 0.7500 0.0338(9) Uani 1 2 d SU
N3 N 1.0000 0.6158(2) 0.7500 0.0328(9) Uani 1 2 d SU
O5 O 0.5000 0.8170(3) -0.2500 0.0725(13) Uani 1 2 d SU
N1 N 0.5000 0.6653(4) -0.2500 0.0839(18) Uani 1 2 d SU
C1 C 0.6341(2) 0.9689(2) 0.1242(4) 0.0348(8) Uani 1 1 d U
C2 C 0.7156(2) 0.9156(2) 0.2519(4) 0.0349(8) Uani 1 1 d U
C3 C 0.7417(2) 0.8315(3) 0.2155(4) 0.0391(8) Uani 1 1 d U
H3 H 0.7118 0.8099 0.1098 0.047 Uiso 1 1 calc R
C4 C 0.8120(2) 0.7796(2) 0.3356(4) 0.0388(8) Uani 1 1 d U
H4 H 0.8281 0.7230 0.3101 0.047 Uiso 1 1 calc R
C5 C 0.8586(2) 0.8119(2) 0.4944(4) 0.0328(8) Uani 1 1 d U
C6 C 0.8327(3) 0.8967(2) 0.5289(4) 0.0391(8) Uani 1 1 d U
H6 H 0.8639 0.9196 0.6337 0.047 Uiso 1 1 calc R
C7 C 0.7615(3) 0.9474(2) 0.4097(4) 0.0397(8) Uani 1 1 d U
H7 H 0.7442 1.0033 0.4356 0.048 Uiso 1 1 calc R
C8 C 0.9341(2) 0.7587(2) 0.6271(4) 0.0317(8) Uani 1 1 d U
C9 C 0.9359(2) 0.6637(2) 0.6264(4) 0.0346(8) Uani 1 1 d U
H9 H 0.8909 0.6326 0.5369 0.042 Uiso 1 1 calc R
C10 C 0.5144(6) 0.7565(6) -0.1854(11) 0.0519(17) Uani 0.50 1 d PU
H10 H 0.5361 0.7253 -0.0878 0.062 Uiso 0.50 1 calc PR
C11 C 0.4549(8) 0.6209(9) -0.3986(15) 0.095(3) Uani 0.50 1 d PU
H11A H 0.4991 0.5827 -0.4126 0.143 Uiso 0.50 1 calc PR
H11B H 0.4297 0.6654 -0.4839 0.143 Uiso 0.50 1 calc PR
H11C H 0.4046 0.5839 -0.4018 0.143 Uiso 0.50 1 calc PR
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'
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 171.41(17) 2_654 .
O1 Mg1 O5 85.71(8) 2_654 .
O1 Mg1 O5 85.71(8) . .
O1 Mg1 O2 92.45(10) 2_654 6_575
O1 Mg1 O2 88.16(10) . 6_575
O5 Mg1 O2 94.03(8) . 6_575
O1 Mg1 O2 88.16(10) 2_654 5_675
O1 Mg1 O2 92.45(10) . 5_675
O5 Mg1 O2 94.03(8) . 5_675
O2 Mg1 O2 171.95(16) 6_575 5_675
O1 Mg1 N3 94.29(8) 2_654 3_454
O1 Mg1 N3 94.29(8) . 3_454
O5 Mg1 N3 180.000(1) . 3_454
O2 Mg1 N3 85.97(8) 6_575 3_454
O2 Mg1 N3 85.97(8) 5_675 3_454
C1 O1 Mg1 144.6(2) . .
C1 O2 Mg1 135.4(2) . 5_675
C8 N2 C8 117.4(4) . 2_756
C9 N3 C9 116.5(4) 2_756 .
C9 N3 Mg1 121.74(19) 2_756 3_546
C9 N3 Mg1 121.74(19) . 3_546
C10 O5 C10 62.5(10) 2_654 .
C10 O5 Mg1 148.8(5) 2_654 .
C10 O5 Mg1 148.8(5) . .
C11 N1 C11 124.3(11) . 2_654
C11 N1 C10 139.4(7) . .
C11 N1 C10 96.2(7) 2_654 .
C11 N1 C10 96.2(7) . 2_654
C11 N1 C10 139.4(7) 2_654 2_654
C10 N1 C10 43.8(7) . 2_654
O1 C1 O2 125.4(3) . .
O1 C1 C2 116.9(3) . .
O2 C1 C2 117.7(3) . .
C7 C2 C3 119.0(3) . .
C7 C2 C1 120.1(3) . .
C3 C2 C1 120.7(3) . .
C4 C3 C2 120.7(3) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 120.3(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 118.6(3) . .
C6 C5 C8 119.2(3) . .
C4 C5 C8 122.2(3) . .
C7 C6 C5 121.0(3) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C2 120.5(3) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
N2 C8 C9 121.0(3) . .
N2 C8 C5 117.1(3) . .
C9 C8 C5 121.9(3) . .
N3 C9 C8 122.0(3) . .
N3 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
O5 C10 C10 58.8(5) . 2_654
O5 C10 N1 126.9(8) . .
C10 C10 N1 68.1(4) 2_654 .
O5 C10 H10 150.6 . .
C10 C10 H10 150.6 2_654 .
N1 C10 H10 82.5 . .
N1 C11 H11A 109.5 . .
N1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 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 2.044(2) 2_654
Mg1 O1 2.044(2) .
Mg1 O5 2.052(5) .
Mg1 O2 2.065(2) 6_575
Mg1 O2 2.065(2) 5_675
Mg1 N3 2.318(4) 3_454
O1 C1 1.245(4) .
O2 C1 1.258(4) .
O2 Mg1 2.065(2) 5_675
N2 C8 1.337(4) .
N2 C8 1.337(4) 2_756
N3 C9 1.334(4) 2_756
N3 C9 1.334(4) .
N3 Mg1 2.318(4) 3_546
O5 C10 1.034(8) 2_654
O5 C10 1.034(8) .
N1 C11 1.392(12) .
N1 C11 1.392(12) 2_654
N1 C10 1.437(10) .
N1 C10 1.437(10) 2_654
C1 C2 1.514(4) .
C2 C7 1.385(5) .
C2 C3 1.392(5) .
C3 C4 1.389(5) .
C3 H3 0.9300 .
C4 C5 1.397(5) .
C4 H4 0.9300 .
C5 C6 1.393(5) .
C5 C8 1.488(4) .
C6 C7 1.383(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.390(5) .
C9 H9 0.9300 .
C10 C10 1.073(17) 2_654
C10 H10 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Mg1 O1 C1 -123.7(4) 2_654 .
O5 Mg1 O1 C1 -123.7(4) . .
O2 Mg1 O1 C1 142.1(4) 6_575 .
O2 Mg1 O1 C1 -29.8(5) 5_675 .
N3 Mg1 O1 C1 56.3(4) 3_454 .
O1 Mg1 O5 C10 26.0(9) 2_654 2_654
O1 Mg1 O5 C10 -154.0(9) . 2_654
O2 Mg1 O5 C10 -66.1(9) 6_575 2_654
O2 Mg1 O5 C10 113.9(9) 5_675 2_654
N3 Mg1 O5 C10 0(100) 3_454 2_654
O1 Mg1 O5 C10 -154.0(9) 2_654 .
O1 Mg1 O5 C10 26.0(9) . .
O2 Mg1 O5 C10 113.9(9) 6_575 .
O2 Mg1 O5 C10 -66.1(9) 5_675 .
N3 Mg1 O5 C10 0(100) 3_454 .
Mg1 O1 C1 O2 -18.0(7) . .
Mg1 O1 C1 C2 163.5(3) . .
Mg1 O2 C1 O1 95.5(4) 5_675 .
Mg1 O2 C1 C2 -85.9(4) 5_675 .
O1 C1 C2 C7 167.0(3) . .
O2 C1 C2 C7 -11.7(5) . .
O1 C1 C2 C3 -17.2(5) . .
O2 C1 C2 C3 164.1(3) . .
C7 C2 C3 C4 0.6(5) . .
C1 C2 C3 C4 -175.2(3) . .
C2 C3 C4 C5 -1.0(6) . .
C3 C4 C5 C6 0.2(5) . .
C3 C4 C5 C8 179.9(3) . .
C4 C5 C6 C7 1.1(5) . .
C8 C5 C6 C7 -178.6(3) . .
C5 C6 C7 C2 -1.5(6) . .
C3 C2 C7 C6 0.6(6) . .
C1 C2 C7 C6 176.5(3) . .
C8 N2 C8 C9 -1.4(2) 2_756 .
C8 N2 C8 C5 177.3(3) 2_756 .
C6 C5 C8 N2 -28.6(4) . .
C4 C5 C8 N2 151.7(3) . .
C6 C5 C8 C9 150.1(3) . .
C4 C5 C8 C9 -29.6(5) . .
C9 N3 C9 C8 -1.5(2) 2_756 .
Mg1 N3 C9 C8 178.5(2) 3_546 .
N2 C8 C9 N3 3.0(5) . .
C5 C8 C9 N3 -175.6(3) . .
Mg1 O5 C10 C10 180.000(5) . 2_654
C10 O5 C10 N1 0.000(2) 2_654 .
Mg1 O5 C10 N1 180.000(2) . .
C11 N1 C10 O5 -12.3(14) . .
C11 N1 C10 O5 172.0(9) 2_654 .
C10 N1 C10 O5 0.000(1) 2_654 .
C11 N1 C10 C10 -12.3(14) . 2_654
C11 N1 C10 C10 172.0(9) 2_654 2_654
