#------------------------------------------------------------------------------
#$Date: 2026-05-28 03:28:05 +0200 (Thu 28 de May de 2026) $
#$Revision: 306110 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252044.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_7252044
loop_
_publ_author_name
'Maji, Sangita'
'Mandal, Prasenjit'
'De, Amit Kumar'
'Chatterjee, Sudeshna'
'Das, Debasis'
_publ_section_title
;
 Single crystal X-ray-structurally characterized Mo(vi) complexes of
 thiophene-appended amide--imine conjugates for optical recognition of
 calcon and 2-aminobutyric acid
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              28743
_journal_page_last               28750
_journal_paper_doi               10.1039/D6RA02104B
_journal_volume                  16
_journal_year                    2026
_chemical_formula_sum            'C H Mo N O S'
_chemical_formula_weight         171.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                72.154(5)
_cell_angle_beta                 85.084(5)
_cell_angle_gamma                65.666(5)
_cell_formula_units_Z            1
_cell_length_a                   9.9045(9)
_cell_length_b                   10.4697(8)
_cell_length_c                   14.7351(12)
_cell_measurement_temperature    296(2)
_cell_volume                     1323.8(2)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23324
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.530
_diffrn_reflns_theta_min         1.453
_exptl_absorpt_coefficient_mu    0.272
_exptl_crystal_density_diffrn    0.215
_exptl_crystal_F_000             80
_refine_diff_density_max         2.904
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.020
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0931
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2685
_refine_ls_wR_factor_ref         0.2867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5157
_reflns_number_total             6571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra02104b2.cif
_cod_data_source_block           DD_2022_24_0m_a
_cod_database_code               7252044
_shelx_shelxl_version_number     2019/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Mo01 Mo 0.41356(6) 0.66259(5) 0.68906(3) 0.0421(2) Uani 1 1 d . . . . .
S002 S 0.5079(3) 0.9531(2) 0.37996(14) 0.0602(5) Uani 1 1 d . . . . .
O1 O 0.6255(5) 0.4940(4) 0.6475(3) 0.0411(9) Uani 1 1 d . . . . .
O004 O 0.3931(5) 0.4934(5) 0.7750(3) 0.0436(10) Uani 1 1 d . . . . .
O005 O 0.4402(6) 0.7761(4) 0.5551(3) 0.0483(11) Uani 1 1 d . . . . .
N006 N 0.3320(5) 0.5881(5) 0.5849(3) 0.0349(10) Uani 1 1 d . . . . .
O2 O 0.5397(6) 0.6833(5) 0.7487(3) 0.0545(12) Uani 1 1 d . . . . .
N008 N 0.3516(6) 0.6509(5) 0.4892(3) 0.0363(10) Uani 1 1 d . . . . .
H008 H 0.331078 0.628818 0.442037 0.044 Uiso 1 1 calc R U . . .
O3 O 0.2480(7) 0.7921(6) 0.7005(4) 0.0740(17) Uani 1 1 d . . . . .
C00A C 0.2433(6) 0.4221(6) 0.6989(4) 0.0344(11) Uani 1 1 d . . . . .
C00B C 0.2992(6) 0.4283(6) 0.7818(4) 0.0352(11) Uani 1 1 d . . . . .
C00C C 0.1239(7) 0.2680(6) 0.7951(4) 0.0404(13) Uani 1 1 d . . . . .
C00D C 0.2599(7) 0.3620(6) 0.8733(4) 0.0393(12) Uani 1 1 d . . . . .
C00E C 0.1599(7) 0.3371(6) 0.7082(4) 0.0372(12) Uani 1 1 d . . . . .
H00E H 0.128863 0.328218 0.653505 0.045 Uiso 1 1 calc R U . . .
C00F C 0.1743(7) 0.2854(7) 0.8768(4) 0.0427(13) Uani 1 1 d . . . . .
H00F H 0.147463 0.241847 0.936436 0.051 Uiso 1 1 calc R U . . .
C00G C 0.2711(6) 0.4960(6) 0.6035(4) 0.0331(11) Uani 1 1 d . . . . .
H00G H 0.243350 0.475766 0.552544 0.040 Uiso 1 1 calc R U . . .
C00H C 0.4056(7) 0.7476(5) 0.4818(4) 0.0375(12) Uani 1 1 d . . . . .
O4 O 0.8350(8) 0.5994(8) 0.5801(5) 0.0880(19) Uani 1 1 d . . . . .
C00J C 0.4045(7) 0.8261(6) 0.2961(4) 0.0406(13) Uani 1 1 d . . . . .
H00J H 0.361370 0.768810 0.283978 0.049 Uiso 1 1 calc R U . . .
C00K C 0.3130(9) 0.3704(8) 0.9653(4) 0.0517(16) Uani 1 1 d . . . . .
C00L C 0.0336(7) 0.1747(7) 0.8089(4) 0.0444(13) Uani 1 1 d . . . . .
C00M C 0.4327(7) 0.8282(6) 0.3891(4) 0.0376(12) Uani 1 1 d . . . . .
O5 O 0.8948(8) 0.7589(11) 0.6198(11) 0.193(6) Uani 1 1 d . . . . .
C00O C 0.4506(9) 0.9220(7) 0.2262(5) 0.0567(18) Uani 1 1 d . . . . .
H00O H 0.443850 0.932762 0.161503 0.068 Uiso 1 1 calc R U . . .
C00P C 0.5055(10) 0.9974(7) 0.2594(5) 0.061(2) Uani 1 1 d . . . . .
H00P H 0.538631 1.066284 0.220527 0.073 Uiso 1 1 calc R U . . .
C00Q C 0.0018(9) 0.1582(9) 0.7163(5) 0.0593(19) Uani 1 1 d . . . . .
H00A H -0.053660 0.098498 0.727873 0.089 Uiso 1 1 calc R U . . .
H00B H 0.093506 0.112170 0.688519 0.089 Uiso 1 1 calc R U . . .
H00C H -0.054962 0.253235 0.673286 0.089 Uiso 1 1 calc R U . . .
C00R C 0.2463(12) 0.3058(12) 1.0537(5) 0.078(3) Uani 1 1 d . . . . .
H00D H 0.140135 0.350100 1.044994 0.117 Uiso 1 1 calc R U . . .
H00H H 0.274667 0.324483 1.107410 0.117 Uiso 1 1 calc R U . . .
H00I H 0.281535 0.201778 1.065024 0.117 Uiso 1 1 calc R U . . .
C00S C -0.1129(9) 0.2453(10) 0.8524(6) 0.064(2) Uani 1 1 d . . . . .
H00K H -0.166459 0.343590 0.812231 0.096 Uiso 1 1 calc R U . . .
H00L H -0.094132 0.247778 0.914527 0.096 Uiso 1 1 calc R U . . .
H00M H -0.170713 0.189013 0.857906 0.096 Uiso 1 1 calc R U . . .
C00T C 0.1211(10) 0.0223(8) 0.8753(6) 0.070(2) Uani 1 1 d . . . . .
H00N H 0.073489 -0.041148 0.875421 0.105 Uiso 1 1 calc R U . . .
H00Q H 0.125168 0.027892 0.938811 0.105 Uiso 1 1 calc R U . . .
H00R H 0.219966 -0.016129 0.853830 0.105 Uiso 1 1 calc R U . . .
C00U C 0.2712(13) 0.5328(10) 0.9580(6) 0.080(3) Uani 1 1 d . . . . .
H00S H 0.166194 0.587404 0.944997 0.120 Uiso 1 1 calc R U . . .
H00T H 0.323108 0.573313 0.907403 0.120 Uiso 1 1 calc R U . . .
H00U H 0.298179 0.538553 1.017245 0.120 Uiso 1 1 calc R U . . .
C00V C 0.4822(10) 0.2893(12) 0.9774(6) 0.079(3) Uani 1 1 d . . . . .
H00V H 0.513787 0.276294 1.040590 0.118 Uiso 1 1 calc R U . . .
H00W H 0.526871 0.345767 0.931438 0.118 Uiso 1 1 calc R U . . .
H00$ H 0.512092 0.195028 0.967576 0.118 Uiso 1 1 calc R U . . .
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'
Mo Mo -1.6832 0.6857 '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'
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
O3 Mo01 O2 105.9(3) . . ?
O3 Mo01 O004 99.3(3) . . ?
O2 Mo01 O004 102.9(2) . . ?
O3 Mo01 O005 94.8(2) . . ?
O2 Mo01 O005 98.6(2) . . ?
O004 Mo01 O005 149.88(17) . . ?
O3 Mo01 N006 95.9(2) . . ?
O2 Mo01 N006 157.0(2) . . ?
O004 Mo01 N006 80.33(16) . . ?
O005 Mo01 N006 71.82(17) . . ?
O3 Mo01 O1 170.2(2) . . ?
O2 Mo01 O1 81.8(2) . . ?
O004 Mo01 O1 84.44(17) . . ?
O005 Mo01 O1 77.89(17) . . ?
N006 Mo01 O1 75.74(16) . . ?
C00P S002 C00M 92.2(3) . . ?
C00B O004 Mo01 135.6(4) . . ?
C00H O005 Mo01 119.5(4) . . ?
C00G N006 N008 117.4(4) . . ?
C00G N006 Mo01 127.9(4) . . ?
N008 N006 Mo01 114.7(3) . . ?
C00H N008 N006 110.1(4) . . ?
C00B C00A C00E 119.4(5) . . ?
C00B C00A C00G 122.8(5) . . ?
C00E C00A C00G 117.8(5) . . ?
O004 C00B C00D 119.3(5) . . ?
O004 C00B C00A 120.5(5) . . ?
C00D C00B C00A 120.2(5) . . ?
C00E C00C C00F 116.8(5) . . ?
C00E C00C C00L 123.7(5) . . ?
C00F C00C C00L 119.5(5) . . ?
C00B C00D C00F 117.0(5) . . ?
C00B C00D C00K 122.3(6) . . ?
C00F C00D C00K 120.7(5) . . ?
C00C C00E C00A 121.8(5) . . ?
C00C C00F C00D 124.5(5) . . ?
N006 C00G C00A 123.9(5) . . ?
N008 C00H O005 123.8(5) . . ?
N008 C00H C00M 119.8(5) . . ?
O005 C00H C00M 116.5(5) . . ?
C00O C00J C00M 110.5(6) . . ?
C00R C00K C00D 113.6(6) . . ?
C00R C00K C00V 108.6(7) . . ?
C00D C00K C00V 109.3(6) . . ?
C00R C00K C00U 107.5(7) . . ?
C00D C00K C00U 109.5(6) . . ?
C00V C00K C00U 108.2(8) . . ?
C00Q C00L C00S 108.6(6) . . ?
C00Q C00L C00C 112.0(5) . . ?
C00S C00L C00C 109.9(6) . . ?
C00Q C00L C00T 107.9(6) . . ?
C00S C00L C00T 109.1(6) . . ?
C00C C00L C00T 109.2(6) . . ?
C00H C00M C00J 130.4(5) . . ?
C00H C00M S002 119.5(4) . . ?
C00J C00M S002 110.0(4) . . ?
C00P C00O C00J 114.8(6) . . ?
C00O C00P S002 112.4(5) . . ?
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
Mo01 O3 1.678(5) . ?
Mo01 O2 1.705(5) . ?
Mo01 O004 1.913(4) . ?
Mo01 O005 2.028(4) . ?
Mo01 N006 2.254(4) . ?
Mo01 O1 2.300(4) . ?
S002 C00P 1.693(8) . ?
S002 C00M 1.720(6) . ?
O004 C00B 1.343(7) . ?
O005 C00H 1.310(7) . ?
N006 C00G 1.288(7) . ?
N006 N008 1.396(6) . ?
N008 C00H 1.300(7) . ?
C00A C00B 1.413(7) . ?
C00A C00E 1.415(8) . ?
C00A C00G 1.447(7) . ?
C00B C00D 1.417(8) . ?
C00C C00E 1.363(8) . ?
C00C C00F 1.429(8) . ?
C00C C00L 1.537(8) . ?
C00D C00F 1.376(9) . ?
C00D C00K 1.535(8) . ?
C00H C00M 1.438(8) . ?
C00J C00O 1.393(9) . ?
C00J C00M 1.431(8) . ?
C00K C00R 1.507(10) . ?
C00K C00V 1.532(12) . ?
C00K C00U 1.546(11) . ?
C00L C00Q 1.501(9) . ?
C00L C00S 1.520(10) . ?
C00L C00T 1.518(10) . ?
C00O C00P 1.339(11) . ?
