#------------------------------------------------------------------------------
#$Date: 2020-08-01 04:18:04 +0300 (Sat, 01 Aug 2020) $
#$Revision: 254717 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240965.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_7240965
loop_
_publ_author_name
'Yao, Jun'
'Liu, Yan-E'
'Yang, Li-Bo'
'Dou, Ai-Na'
'Hou, Cheng-Fu'
'Xu, Quan-Qing'
'Huang, Bo'
'Zhu, Ai-Xin'
_publ_section_title
;
 Novel alkaline earth metal-organic frameworks with thiophene group for
 selective detection of Fe3+
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00990C
_journal_year                    2020
_chemical_formula_sum            'C14.5 H18.5 Mg N1.5 O6.5 S2'
_chemical_formula_weight         406.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.759(2)
_cell_length_b                   19.330(4)
_cell_length_c                   12.307(3)
_cell_measurement_reflns_used    26354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.05
_cell_volume                     2518.6(10)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.1095
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21737
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.134
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.5862
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       flake
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.1072
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3159
_refine_ls_wR_factor_ref         0.3707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2213
_reflns_number_total             5093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00990c2.cif
_cod_data_source_block           Mg
_cod_original_cell_volume        2518.7(9)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C14.50 H18.50 Mg N1.50 O6.50 S2'
_cod_database_code               7240965
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 0.2523(3) 0.2500 0.2547(2) 0.0475(8) Uani 1 2 d S T P . .
Mg2 Mg 0.4044(3) 0.2500 0.5400(2) 0.0506(8) Uani 1 2 d S T P . .
S1 S 0.1541(6) 0.0640(3) 0.6031(5) 0.073(2) Uani 0.509(10) 1 d . . P A 1
C3 C 0.0452(18) 0.0449(9) 0.4028(16) 0.075(5) Uani 0.509(10) 1 d D . P A 1
C5 C 0.0079(19) 0.0473(9) 0.2758(17) 0.093(6) Uani 0.509(10) 1 d D U P A 1
H5A H -0.0454 0.0085 0.2508 0.139 Uiso 0.509(10) 1 calc R U P A 1
H5B H -0.0369 0.0895 0.2542 0.139 Uiso 0.509(10) 1 calc R U P A 1
H5C H 0.0826 0.0454 0.2434 0.139 Uiso 0.509(10) 1 calc R U P A 1
S1' S 0.0081(5) 0.0623(2) 0.3448(5) 0.0692(19) Uani 0.491(10) 1 d . . P A 2
C3' C 0.0960(17) 0.0656(10) 0.5556(15) 0.055(4) Uani 0.491(10) 1 d D . P A 2
C5' C 0.167(2) 0.0830(10) 0.6729(16) 0.104(8) Uani 0.491(10) 1 d D . P A 2
H5'A H 0.1314 0.0568 0.7262 0.156 Uiso 0.491(10) 1 calc R U P A 2
H5'B H 0.2546 0.0715 0.6786 0.156 Uiso 0.491(10) 1 calc R U P A 2
H5'C H 0.1587 0.1315 0.6868 0.156 Uiso 0.491(10) 1 calc R U P A 2
S2 S 0.6315(6) 0.0541(3) 0.1586(5) 0.111(3) Uani 0.495(9) 1 d . . P B 1
C8 C 0.3812(14) 0.0566(7) 0.0292(12) 0.074(5) Uani 0.495(9) 1 d D U P B 1
C10 C 0.249(2) 0.0750(16) -0.021(3) 0.156(14) Uani 0.495(9) 1 d D U P B 1
H10A H 0.2200 0.0451 -0.0821 0.234 Uiso 0.495(9) 1 calc R U P B 1
H10B H 0.1957 0.0695 0.0338 0.234 Uiso 0.495(9) 1 calc R U P B 1
H10C H 0.2459 0.1222 -0.0452 0.234 Uiso 0.495(9) 1 calc R U P B 1
S2' S 0.3078(7) 0.0641(3) 0.0010(5) 0.100(2) Uani 0.505(9) 1 d . . P B 2
C8' C 0.4391(14) -0.0495(7) -0.1171(11) 0.073(4) Uani 0.505(9) 1 d D U P B 2
C10' C 0.692(3) 0.042(2) 0.179(3) 0.27(3) Uani 0.505(9) 1 d D U P B 2
H10G H 0.6937 0.0755 0.2366 0.404 Uiso 0.505(9) 1 d R U P B 2
H10H H 0.6992 -0.0037 0.2104 0.404 Uiso 0.505(9) 1 d R U P B 2
H10I H 0.7605 0.0501 0.1405 0.404 Uiso 0.505(9) 1 d R U P B 2
C1 C 0.1971(7) 0.1511(3) 0.4364(6) 0.0648(18) Uani 1 1 d . . . . .
C2 C 0.1183(7) 0.0915(3) 0.4616(5) 0.0681(18) Uani 1 1 d . U . . .
C4 C -0.0245(9) -0.0032(4) 0.4457(7) 0.103(3) Uani 1 1 d . U . . .
C6 C 0.4309(9) 0.1399(3) 0.1945(6) 0.072(2) Uani 1 1 d . . . . .
C7 C 0.4568(7) 0.0834(3) 0.1134(5) 0.081(2) Uani 1 1 d D . . . .
C9 C 0.4412(9) 0.0004(4) -0.0263(8) 0.121(4) Uani 1 1 d D U . . .
O1 O 0.1764(5) 0.1726(2) 0.3389(4) 0.0700(13) Uani 1 1 d . . . . .
O2 O 0.2737(5) 0.1735(2) 0.5158(4) 0.0846(16) Uani 1 1 d . . . . .
O3 O 0.3285(5) 0.1736(2) 0.1679(4) 0.0723(14) Uani 1 1 d . . . . .
O4 O 0.5106(6) 0.1477(3) 0.2800(5) 0.116(2) Uani 1 1 d . . . . .
O5 O 0.4014(7) 0.2500 0.7063(5) 0.091(2) Uani 1 2 d DS T P . .
N1 N 0.3024(10) 0.2500 0.8553(7) 0.090(3) Uani 1 2 d DS T P . .
C11 C 0.4222(15) 0.2500 0.9303(9) 0.143(6) Uani 1 2 d DS T P . .
H11A H 0.4068 0.2500 1.0047 0.214 Uiso 1 2 d R U P . .
H11B H 0.4695 0.2095 0.9183 0.214 Uiso 1 1 d R U . . .
C12 C 0.1826(12) 0.2500 0.8973(10) 0.117(5) Uani 1 2 d DS T P . .
H12A H 0.1148 0.2500 0.8349 0.176 Uiso 1 2 d R U P . .
H12B H 0.1768 0.2095 0.9411 0.176 Uiso 1 1 d R U . . .
C13 C 0.3013(11) 0.2500 0.7454(7) 0.083(3) Uani 1 2 d DS T P . .
H13A H 0.2241 0.2500 0.6973 0.099 Uiso 1 2 calc R U P . .
O6 O 0.5414(6) 0.1764(3) 0.5682(5) 0.1026(19) Uani 1 1 d D . . . .
N2 N 0.6225(14) 0.0710(7) 0.6131(13) 0.218(6) Uani 1 1 d D U . . .
C14 C 0.719(3) 0.0781(14) 0.534(2) 0.372(15) Uani 1 1 d D U . . .
H14A H 0.7685 0.0367 0.5372 0.559 Uiso 1 1 calc R U . . .
H14B H 0.6744 0.0851 0.4602 0.559 Uiso 1 1 calc R U . . .
H14C H 0.7731 0.1169 0.5563 0.559 Uiso 1 1 calc R U . . .
C15 C 0.629(2) 0.0045(12) 0.667(2) 0.346(14) Uani 1 1 d D U . . .
H15A H 0.6963 -0.0221 0.6450 0.519 Uiso 1 1 calc R U . . .
H15B H 0.6460 0.0108 0.7452 0.519 Uiso 1 1 calc R U . . .
H15C H 0.5507 -0.0194 0.6452 0.519 Uiso 1 1 calc R U . . .
C16 C 0.5525(12) 0.1267(7) 0.6115(11) 0.158(5) Uani 1 1 d D U . . .
H16A H 0.4968 0.1229 0.6609 0.190 Uiso 1 1 calc R U . . .
O1W O 0.4248(5) 0.2500 0.3755(4) 0.0493(14) Uani 1 2 d S T P . .
H1WA H 0.4965 0.2178 0.3425 0.059 Uiso 0.5 1 d R U P . .
H1WB H 0.4602 0.2100 0.4087 0.059 Uiso 0.5 1 d R U P . .
O2W O 0.0871(7) 0.2500 0.1418(5) 0.088(2) Uani 1 2 d S T P . .
H2WA H 0.0621 0.2117 0.1118 0.106 Uiso 0.5 1 d R U P . .
H2WB H 0.0165 0.2500 0.1638 0.106 Uiso 1 2 d R U P . .
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O2W Mg1 O1 88.1(2) . . ?
O2W Mg1 O1 88.1(2) . 4_565 ?
O1 Mg1 O1 92.6(2) . 4_565 ?
O2W Mg1 O3 91.4(2) . . ?
O1 Mg1 O3 88.34(16) . . ?
O1 Mg1 O3 178.97(19) 4_565 . ?
O2W Mg1 O3 91.4(2) . 4_565 ?
O1 Mg1 O3 178.97(19) . 4_565 ?
O1 Mg1 O3 88.34(16) 4_565 4_565 ?
O3 Mg1 O3 90.7(2) . 4_565 ?
O2W Mg1 O1W 179.2(2) . . ?
O1 Mg1 O1W 91.30(19) . . ?
O1 Mg1 O1W 91.30(19) 4_565 . ?
O3 Mg1 O1W 89.15(19) . . ?
O3 Mg1 O1W 89.15(19) 4_565 . ?
O2W Mg1 Mg2 148.08(19) . . ?
O1 Mg1 Mg2 70.31(15) . . ?
O1 Mg1 Mg2 70.31(15) 4_565 . ?
O3 Mg1 Mg2 110.47(17) . . ?
O3 Mg1 Mg2 110.47(17) 4_565 . ?
O1W Mg1 Mg2 31.07(13) . . ?
O2 Mg2 O2 93.8(3) 4_565 . ?
O2 Mg2 O6 177.4(3) 4_565 . ?
O2 Mg2 O6 88.7(2) . . ?
O2 Mg2 O6 88.7(2) 4_565 4_565 ?
O2 Mg2 O6 177.4(3) . 4_565 ?
O6 Mg2 O6 88.9(4) . 4_565 ?
O2 Mg2 O5 90.7(2) 4_565 . ?
O2 Mg2 O5 90.7(2) . . ?
O6 Mg2 O5 88.2(2) . . ?
O6 Mg2 O5 88.2(2) 4_565 . ?
O2 Mg2 O1W 92.8(2) 4_565 . ?
O2 Mg2 O1W 92.8(2) . . ?
O6 Mg2 O1W 88.1(2) . . ?
O6 Mg2 O1W 88.1(2) 4_565 . ?
O5 Mg2 O1W 174.9(3) . . ?
O2 Mg2 Mg1 70.96(16) 4_565 . ?
O2 Mg2 Mg1 70.96(16) . . ?
O6 Mg2 Mg1 110.86(19) . . ?
O6 Mg2 Mg1 110.86(19) 4_565 . ?
O5 Mg2 Mg1 152.5(2) . . ?
O1W Mg2 Mg1 32.54(17) . . ?
C2 S1 C4 81.6(4) . 3_556 ?
C2 C3 C4 124.7(14) . . ?
C2 C3 C5 123.7(13) . . ?
C4 C3 C5 110.6(14) . . ?
C2 S1' C4 81.6(4) . . ?
C2 C3' C4 119.5(13) . 3_556 ?
C2 C3' C5' 126.8(14) . . ?
C4 C3' C5' 111.6(14) 3_556 . ?
C7 S2 C9 72.6(4) . 3_655 ?
C7 C8 C9 113.1(11) . . ?
C7 C8 C10 130.3(16) . . ?
C9 C8 C10 116.5(17) . . ?
C9 S2' C7 73.1(4) . . ?
C7 C8' C9 114.2(11) 3_655 . ?
C7 C8' C10' 144(2) 3_655 3_655 ?
C9 C8' C10' 102.0(19) . 3_655 ?
O2 C1 O1 128.3(6) . . ?
O2 C1 C2 115.3(6) . . ?
O1 C1 C2 116.3(6) . . ?
C3 C2 C1 135.6(9) . . ?
C3' C2 C1 132.2(9) . . ?
C3' C2 S1' 112.8(8) . . ?
C1 C2 S1' 113.4(5) . . ?
C3 C2 S1 109.4(9) . . ?
C1 C2 S1 113.4(5) . . ?
C4 C4 C3 100.2(12) 3_556 . ?
C4 C4 C3' 101.6(10) 3_556 3_556 ?
C4 C4 S1 121.3(7) 3_556 3_556 ?
C3 C4 S1 138.5(11) . 3_556 ?
C4 C4 S1' 121.0(7) 3_556 . ?
C3' C4 S1' 137.4(10) 3_556 . ?
O4 C6 O3 126.3(6) . . ?
O4 C6 C7 117.3(7) . . ?
O3 C6 C7 116.4(7) . . ?
C8 C7 C6 129.6(8) . . ?
C8' C7 C6 126.4(8) 3_655 . ?
C8 C7 S2 123.0(6) . . ?
C6 C7 S2 107.4(5) . . ?
C8' C7 S2' 121.6(6) 3_655 . ?
C6 C7 S2' 111.9(5) . . ?
C9 C9 C8' 104.4(8) 3_655 . ?
C9 C9 C8 104.0(9) 3_655 . ?
C9 C9 S2' 126.3(6) 3_655 . ?
C8' C9 S2' 128.8(9) . . ?
C9 C9 S2 127.1(6) 3_655 3_655 ?
C8 C9 S2 128.7(9) . 3_655 ?
C1 O1 Mg1 134.5(4) . . ?
C1 O2 Mg2 135.9(4) . . ?
C6 O3 Mg1 129.4(4) . . ?
C13 O5 Mg2 123.3(7) . . ?
C13 N1 C11 119.1(9) . . ?
C13 N1 C12 120.0(10) . . ?
C11 N1 C12 120.9(9) . . ?
O5 C13 N1 121.9(10) . . ?
C16 O6 Mg2 135.3(8) . . ?
C16 N2 C15 136.2(18) . . ?
C16 N2 C14 111.4(15) . . ?
C15 N2 C14 112.3(18) . . ?
O6 C16 N2 137.7(14) . . ?
Mg2 O1W Mg1 116.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O2W 2.052(8) . ?
Mg1 O1 2.069(4) . ?
Mg1 O1 2.069(4) 4_565 ?
Mg1 O3 2.075(4) . ?
Mg1 O3 2.075(4) 4_565 ?
Mg1 O1W 2.161(6) . ?
Mg1 Mg2 3.599(4) . ?
Mg2 O2 2.025(5) 4_565 ?
Mg2 O2 2.025(5) . ?
Mg2 O6 2.034(6) . ?
Mg2 O6 2.034(6) 4_565 ?
Mg2 O5 2.053(6) . ?
Mg2 O1W 2.074(5) . ?
S1 C2 1.795(8) . ?
S1 C4 1.842(10) 3_556 ?
C3 C2 1.324(18) . ?
C3 C4 1.358(17) . ?
C3 C5 1.54(2) . ?
S1' C2 1.784(9) . ?
S1' C4 1.850(9) . ?
C3' C2 1.321(18) . ?
C3' C4 1.430(17) 3_556 ?
C3' C5' 1.55(2) . ?
S2 C7 1.947(9) . ?
S2 C9 1.980(10) 3_655 ?
C8 C7 1.306(14) . ?
C8 C9 1.490(12) . ?
C8 C10 1.49(2) . ?
S2' C9 1.965(9) . ?
S2' C7 1.958(10) . ?
C8' C7 1.291(13) 3_655 ?
C8' C9 1.473(12) . ?
C8' C10' 1.48(2) 3_655 ?
C10' C8' 1.48(2) 3_655 ?
C1 O2 1.239(8) . ?
C1 O1 1.252(8) . ?
C1 C2 1.495(8) . ?
C4 C4 1.352(18) 3_556 ?
C4 C3' 1.430(17) 3_556 ?
C4 S1 1.842(10) 3_556 ?
C6 O4 1.242(9) . ?
C6 O3 1.271(9) . ?
C6 C7 1.539(8) . ?
C7 C8' 1.291(13) 3_655 ?
C9 C9 1.31(2) 3_655 ?
C9 S2 1.980(10) 3_655 ?
O5 C13 1.257(10) . ?
N1 C13 1.350(10) . ?
N1 C11 1.446(13) . ?
N1 C12 1.471(11) . ?
O6 C16 1.095(11) . ?
N2 C16 1.311(13) . ?
N2 C15 1.440(16) . ?
N2 C14 1.547(16) . ?
