#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:25:04 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250623.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_7250623
loop_
_publ_author_name
'Teixeira, Michaël'
'Baudron, Stéphane A.'
_publ_section_title
;
 Impact of ligand functionalization on the structure of strontium MOFs
 prepared in a deep eutectic solvent
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5421
_journal_page_last               5430
_journal_paper_doi               10.1039/D5CE00497G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C12 H14 N4 O6 S Sr'
_chemical_formula_weight         429.95
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.591(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.943(4)
_cell_length_b                   5.8323(9)
_cell_length_c                   17.507(2)
_cell_measurement_reflns_used    2194
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.49
_cell_measurement_theta_min      2.33
_cell_volume                     3159.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25289
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.946
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    3.584
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+2.4359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2637
_reflns_number_total             3798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00497g2.cif
_cod_data_source_block           SrMOF5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250617--7250624.cif.
;
_cod_original_cell_volume        3159.3(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250623
_shelx_shelxl_version_number     2018/3
_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   0.932
_shelx_estimated_absorpt_t_max   0.965
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
C1 C 0.27652(11) 0.4796(6) 0.6374(2) 0.0164(8) Uani 1 1 d . . . . .
C2 C 0.29494(12) 0.4302(6) 0.5606(2) 0.0174(8) Uani 1 1 d . . . . .
C3 C 0.30370(12) 0.2197(7) 0.5308(2) 0.0210(9) Uani 1 1 d . . . . .
H3 H 0.300284 0.080521 0.558248 0.025 Uiso 1 1 calc R U . . .
C4 C 0.31820(13) 0.2296(6) 0.4555(2) 0.0217(9) Uani 1 1 d . . . . .
H4 H 0.325924 0.098390 0.426576 0.026 Uiso 1 1 calc R U . . .
C5 C 0.32009(12) 0.4507(6) 0.4280(2) 0.0175(8) Uani 1 1 d . . . . .
C6 C 0.33114(12) 0.5307(6) 0.3496(2) 0.0168(8) Uani 1 1 d . . . . .
C7 C 0.38565(13) 0.1728(7) 0.6475(2) 0.0230(9) Uani 1 1 d . . . . .
C8 C 0.41015(15) 0.5385(7) 0.6184(3) 0.0350(11) Uani 1 1 d . . . . .
H8A H 0.431819 0.637752 0.644082 0.042 Uiso 1 1 calc R U . . .
H8B H 0.389149 0.635908 0.590347 0.042 Uiso 1 1 calc R U . . .
C9 C 0.43179(16) 0.3666(8) 0.5650(3) 0.0421(13) Uani 1 1 d . . . . .
H9A H 0.426840 0.407627 0.510760 0.050 Uiso 1 1 calc R U . . .
H9B H 0.463266 0.356793 0.575215 0.050 Uiso 1 1 calc R U . . .
C10 C 0.45193(13) -0.0416(7) 0.4199(2) 0.0278(10) Uani 1 1 d . . . . .
C11 C 0.43531(15) 0.1421(9) 0.3063(3) 0.0426(13) Uani 1 1 d . . . . .
H11A H 0.411186 0.242754 0.289795 0.051 Uiso 1 1 calc R U . . .
H11B H 0.447171 0.062091 0.261227 0.051 Uiso 1 1 calc R U . . .
C12 C 0.47040(15) 0.2766(9) 0.3496(3) 0.0402(12) Uani 1 1 d . . . . .
H12A H 0.494672 0.317532 0.315810 0.048 Uiso 1 1 calc R U . . .
H12B H 0.458570 0.417858 0.372759 0.048 Uiso 1 1 calc R U . . .
N1 N 0.38850(11) 0.3907(6) 0.6731(2) 0.0312(9) Uani 1 1 d . . . . .
H1 H 0.378516 0.437612 0.717301 0.037 Uiso 1 1 calc R U . . .
N2 N 0.41005(11) 0.1532(6) 0.5845(2) 0.0308(9) Uani 1 1 d . . . . .
H2 H 0.412578 0.025645 0.558095 0.037 Uiso 1 1 calc R U . . .
N3 N 0.42198(12) -0.0179(7) 0.3646(2) 0.0421(10) Uani 1 1 d . . . . .
H3A H 0.397122 -0.091194 0.363833 0.051 Uiso 1 1 calc R U . . .
N4 N 0.48362(11) 0.1137(6) 0.4072(2) 0.0327(9) Uani 1 1 d . . . . .
H4A H 0.508842 0.114921 0.430887 0.039 Uiso 1 1 calc R U . . .
O1 O 0.26779(8) 0.3084(4) 0.67894(14) 0.0214(6) Uani 1 1 d . . . . .
O2 O 0.26862(9) 0.6837(4) 0.65590(15) 0.0220(6) Uani 1 1 d . . . . .
O3 O 0.33499(9) 0.3810(4) 0.29860(14) 0.0223(6) Uani 1 1 d . . . . .
O4 O 0.33581(9) 0.7434(4) 0.33940(14) 0.0213(6) Uani 1 1 d . . . . .
O5 O 0.36450(9) 0.0144(5) 0.67640(16) 0.0283(7) Uani 1 1 d . . . . .
O6 O 0.45076(9) -0.1796(5) 0.47407(17) 0.0336(7) Uani 1 1 d . . . . .
S1 S 0.30446(3) 0.64479(16) 0.49573(5) 0.0210(2) Uani 1 1 d . . . . .
Sr1 Sr 0.29821(2) -0.02366(6) 0.75074(2) 0.01710(11) Uani 1 1 d . . . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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
O2 C1 O1 123.7(3) . . ?
O2 C1 C2 119.4(3) . . ?
O1 C1 C2 116.8(3) . . ?
O2 C1 Sr1 71.93(19) . 4_556 ?
O1 C1 Sr1 57.18(18) . 4_556 ?
C2 C1 Sr1 151.3(2) . 4_556 ?
C3 C2 C1 126.8(3) . . ?
C3 C2 S1 111.5(3) . . ?
C1 C2 S1 121.6(3) . . ?
C2 C3 C4 113.0(3) . . ?
C2 C3 H3 123.5 . . ?
C4 C3 H3 123.5 . . ?
C5 C4 C3 112.6(3) . . ?
C5 C4 H4 123.7 . . ?
C3 C4 H4 123.7 . . ?
C4 C5 C6 128.7(3) . . ?
C4 C5 S1 111.2(3) . . ?
C6 C5 S1 119.9(3) . . ?
O3 C6 O4 124.8(3) . . ?
O3 C6 C5 117.4(3) . . ?
O4 C6 C5 117.7(3) . . ?
O5 C7 N2 124.9(4) . . ?
O5 C7 N1 126.7(4) . . ?
N2 C7 N1 108.4(4) . . ?
N1 C8 C9 102.8(3) . . ?
N1 C8 H8A 111.2 . . ?
C9 C8 H8A 111.2 . . ?
N1 C8 H8B 111.2 . . ?
C9 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
N2 C9 C8 102.2(3) . . ?
N2 C9 H9A 111.3 . . ?
C8 C9 H9A 111.3 . . ?
N2 C9 H9B 111.3 . . ?
C8 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
O6 C10 N3 126.3(4) . . ?
O6 C10 N4 125.8(4) . . ?
N3 C10 N4 107.9(4) . . ?
N3 C11 C12 100.7(4) . . ?
N3 C11 H11A 111.6 . . ?
C12 C11 H11A 111.6 . . ?
N3 C11 H11B 111.6 . . ?
C12 C11 H11B 111.6 . . ?
H11A C11 H11B 109.4 . . ?
N4 C12 C11 101.7(4) . . ?
N4 C12 H12A 111.4 . . ?
C11 C12 H12A 111.4 . . ?
N4 C12 H12B 111.4 . . ?
C11 C12 H12B 111.4 . . ?
H12A C12 H12B 109.3 . . ?
C7 N1 C8 111.6(3) . . ?
C7 N1 H1 124.2 . . ?
C8 N1 H1 124.2 . . ?
C7 N2 C9 112.5(3) . . ?
C7 N2 H2 123.7 . . ?
C9 N2 H2 123.7 . . ?
C10 N3 C11 112.1(4) . . ?
C10 N3 H3A 123.9 . . ?
C11 N3 H3A 123.9 . . ?
C10 N4 C12 110.8(4) . . ?
C10 N4 H4A 124.6 . . ?
C12 N4 H4A 124.6 . . ?
C1 O1 Sr1 145.3(2) . . ?
C1 O1 Sr1 98.6(2) . 4_556 ?
Sr1 O1 Sr1 110.52(9) . 4_556 ?
C1 O2 Sr1 137.1(2) . 1_565 ?
C1 O2 Sr1 83.8(2) . 4_556 ?
Sr1 O2 Sr1 99.50(8) 1_565 4_556 ?
C6 O3 Sr1 140.1(2) . 6 ?
C6 O4 Sr1 132.0(2) . 6_565 ?
C7 O5 Sr1 137.0(3) . . ?
C5 S1 C2 91.61(18) . . ?
O5 Sr1 O1 88.59(9) . . ?
O5 Sr1 O3 82.75(9) . 6_556 ?
O1 Sr1 O3 168.83(8) . 6_556 ?
O5 Sr1 O4 83.40(9) . 6_566 ?
O1 Sr1 O4 88.64(9) . 6_566 ?
O3 Sr1 O4 97.32(9) 6_556 6_566 ?
O5 Sr1 O2 90.67(9) . 1_545 ?
O1 Sr1 O2 93.48(9) . 1_545 ?
O3 Sr1 O2 79.64(9) 6_556 1_545 ?
O4 Sr1 O2 173.66(8) 6_566 1_545 ?
O5 Sr1 O1 162.92(9) . 4_546 ?
O1 Sr1 O1 103.81(6) . 4_546 ?
O3 Sr1 O1 83.36(8) 6_556 4_546 ?
O4 Sr1 O1 108.24(8) 6_566 4_546 ?
O2 Sr1 O1 77.07(8) 1_545 4_546 ?
O5 Sr1 O2 149.71(8) . 4_546 ?
O1 Sr1 O2 72.13(8) . 4_546 ?
O3 Sr1 O2 118.61(8) 6_556 4_546 ?
O4 Sr1 O2 73.26(8) 6_566 4_546 ?
O2 Sr1 O2 113.07(5) 1_545 4_546 ?
O1 Sr1 O2 47.30(8) 4_546 4_546 ?
O5 Sr1 C1 170.44(10) . 4_546 ?
O1 Sr1 C1 91.96(9) . 4_546 ?
O3 Sr1 C1 97.75(9) 6_556 4_546 ?
O4 Sr1 C1 87.07(9) 6_566 4_546 ?
O2 Sr1 C1 98.82(9) 1_545 4_546 ?
O1 Sr1 C1 24.27(9) 4_546 4_546 ?
O2 Sr1 C1 24.26(8) 4_546 4_546 ?
O5 Sr1 Sr1 122.40(6) . 4_556 ?
O1 Sr1 Sr1 35.52(6) . 4_556 ?
O3 Sr1 Sr1 154.52(6) 6_556 4_556 ?
O4 Sr1 Sr1 82.91(6) 6_566 4_556 ?
O2 Sr1 Sr1 102.25(6) 1_545 4_556 ?
O1 Sr1 Sr1 72.53(6) 4_546 4_556 ?
O2 Sr1 Sr1 36.98(5) 4_546 4_556 ?
C1 Sr1 Sr1 56.77(7) 4_546 4_556 ?
O5 Sr1 Sr1 131.49(7) . 4_546 ?
O1 Sr1 Sr1 105.91(6) . 4_546 ?
O3 Sr1 Sr1 75.16(6) 6_556 4_546 ?
O4 Sr1 Sr1 141.26(6) 6_566 4_546 ?
O2 Sr1 Sr1 43.51(6) 1_545 4_546 ?
O1 Sr1 Sr1 33.96(6) 4_546 4_546 ?
O2 Sr1 Sr1 77.40(5) 4_546 4_546 ?
C1 Sr1 Sr1 57.36(7) 4_546 4_546 ?
Sr1 Sr1 Sr1 88.694(18) 4_556 4_546 ?
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
C1 O2 1.258(4) . ?
C1 O1 1.266(4) . ?
C1 C2 1.493(5) . ?
C1 Sr1 3.046(4) 4_556 ?
C2 C3 1.363(5) . ?
C2 S1 1.718(4) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.492(5) . ?
C5 S1 1.713(4) . ?
C6 O3 1.255(4) . ?
C6 O4 1.262(4) . ?
C7 O5 1.243(4) . ?
C7 N2 1.348(5) . ?
C7 N1 1.350(5) . ?
C8 N1 1.456(5) . ?
C8 C9 1.530(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.457(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O6 1.244(5) . ?
C10 N3 1.341(5) . ?
C10 N4 1.355(5) . ?
C11 N3 1.447(6) . ?
C11 C12 1.534(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N4 1.442(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4A 0.8800 . ?
O1 Sr1 2.488(3) . ?
O1 Sr1 2.588(2) 4_556 ?
O2 Sr1 2.545(3) 1_565 ?
O2 Sr1 2.912(3) 4_556 ?
O3 Sr1 2.514(3) 6 ?
O4 Sr1 2.529(3) 6_565 ?
O5 Sr1 2.451(3) . ?
Sr1 Sr1 4.1719(7) 4_556 ?
Sr1 Sr1 4.1719(6) 4_546 ?
