#------------------------------------------------------------------------------
#$Date: 2026-05-28 03:28:05 +0200 (Thu 28 de May de 2026) $
#$Revision: 306110 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252045.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_7252045
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 Cl Mo N O S'
_chemical_formula_weight         206.48
_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
;
2026-05-07 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.903(5)
_cell_angle_beta                 92.557(5)
_cell_angle_gamma                96.706(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2019(8)
_cell_length_b                   8.5271(9)
_cell_length_c                   12.8130(13)
_cell_measurement_temperature    296(2)
_cell_volume                     886.68(16)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16040
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.487
_diffrn_reflns_theta_min         1.595
_exptl_absorpt_coefficient_mu    0.964
_exptl_crystal_density_diffrn    0.773
_exptl_crystal_F_000             194
_refine_diff_density_max         3.023
_refine_diff_density_min         -2.242
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.235
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0815
_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          0.2539
_refine_ls_wR_factor_ref         0.2638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3936
_reflns_number_total             4397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra02104b2.cif
_cod_data_source_block           DD_2023_06_0m_a
_cod_database_code               7252045
_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 0.21720(5) 0.34745(5) 0.29448(3) 0.0392(2) Uani 1 1 d . . . . .
S1 S 0.5262(4) 0.1119(3) 0.64430(18) 0.0823(7) Uani 1 1 d . . . . .
C1 C 0.1870(4) 0.0454(4) 0.6036(2) 0.0154(6) Uani 1 1 d . . . . .
H1 H 0.079735 0.039423 0.575476 0.018 Uiso 1 1 calc R U . . .
O004 O 0.2273(5) 0.2242(5) 0.4236(3) 0.0427(9) Uani 1 1 d . . . . .
O005 O 0.2164(5) 0.5493(5) 0.4288(3) 0.0422(9) Uani 1 1 d . . . . .
O006 O 0.3017(5) 0.5269(5) 0.2220(3) 0.0477(9) Uani 1 1 d . . . . .
N007 N 0.4751(5) 0.3798(5) 0.3624(3) 0.0342(8) Uani 1 1 d . . . . .
O1 O 0.0114(5) 0.3547(6) 0.2917(4) 0.0540(11) Uani 1 1 d . . . . .
N009 N 0.5029(5) 0.3090(5) 0.4559(3) 0.0370(9) Uani 1 1 d . . . . .
H009 H 0.595038 0.316743 0.491755 0.044 Uiso 1 1 calc R U . . .
O2 O 0.2495(7) 0.1999(7) 0.2054(4) 0.0637(12) Uani 1 1 d . . . . .
O3 O 0.3049(7) 0.6967(7) 0.0603(4) 0.0640(13) Uani 1 1 d . . . . .
C00C C 0.3654(6) 0.2291(6) 0.4794(4) 0.0369(10) Uani 1 1 d . . . . .
C00D C 0.5930(7) 0.5279(7) 0.2250(4) 0.0430(12) Uani 1 1 d . . . . .
C00E C 0.6030(6) 0.4433(7) 0.3190(4) 0.0419(11) Uani 1 1 d . . . . .
H00E H 0.706367 0.434398 0.349304 0.050 Uiso 1 1 calc R U . . .
C00F C 0.3593(7) 0.1366(6) 0.5709(4) 0.0387(10) Uani 1 1 d . . . . .
C00G C 0.4483(7) 0.5652(7) 0.1816(4) 0.0419(12) Uani 1 1 d . . . . .
C00H C 0.4488(9) 0.6587(8) 0.0927(5) 0.0521(14) Uani 1 1 d . . . . .
C00I C 0.5982(11) 0.6984(9) 0.0495(5) 0.068(2) Uani 1 1 d . . . . .
H00I H 0.600426 0.757173 -0.009024 0.081 Uiso 1 1 calc R U . . .
C00J C 0.4279(11) 0.0044(9) 0.7212(5) 0.0650(19) Uani 1 1 d . . . . .
H00J H 0.479693 -0.033860 0.778595 0.078 Uiso 1 1 calc R U . . .
C00K C 0.2650(11) -0.0293(9) 0.6994(5) 0.0639(19) Uani 1 1 d . . . . .
H00K H 0.200386 -0.095186 0.740221 0.077 Uiso 1 1 calc R U . . .
C00L C 0.7435(9) 0.5782(10) 0.1769(6) 0.0613(17) Uani 1 1 d . . . . .
H00L H 0.843446 0.557206 0.206586 0.074 Uiso 1 1 calc R U . . .
C00M C 0.0959(8) 0.6654(9) 0.4266(6) 0.0604(17) Uani 1 1 d . . . . .
H00A H 0.117627 0.732282 0.370284 0.091 Uiso 1 1 calc R U . . .
H00B H 0.105162 0.728921 0.491863 0.091 Uiso 1 1 calc R U . . .
H00C H -0.013141 0.610302 0.416210 0.091 Uiso 1 1 calc R U . . .
C00N C 0.7395(10) 0.6564(11) 0.0879(7) 0.075(2) Uani 1 1 d . . . . .
H00N H 0.835806 0.680745 0.053584 0.091 Uiso 1 1 calc R U . . .
C00O C 0.3079(12) 0.8090(12) -0.0157(6) 0.074(2) Uani 1 1 d . . . . .
H00D H 0.345724 0.764957 -0.080864 0.089 Uiso 1 1 calc R U . . .
H00F H 0.382076 0.902843 0.008171 0.089 Uiso 1 1 calc R U . . .
C00P C 0.1329(15) 0.8514(16) -0.0326(9) 0.104(4) Uani 1 1 d . . . . .
H00G H 0.071329 0.773452 -0.081243 0.157 Uiso 1 1 calc R U . . .
H00H H 0.136757 0.953564 -0.060222 0.157 Uiso 1 1 calc R U . . .
H00M H 0.080749 0.853737 0.032976 0.157 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'
Cl Cl 0.1484 0.1585 '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
O2 Mo01 O1 106.6(2) . . ?
O2 Mo01 O006 99.6(2) . . ?
O1 Mo01 O006 104.34(19) . . ?
O2 Mo01 O004 97.6(2) . . ?
O1 Mo01 O004 95.97(19) . . ?
O006 Mo01 O004 148.25(16) . . ?
O2 Mo01 N007 94.3(2) . . ?
O1 Mo01 N007 157.0(2) . . ?
O006 Mo01 N007 81.05(16) . . ?
O004 Mo01 N007 71.20(14) . . ?
O2 Mo01 O005 170.6(2) . . ?
O1 Mo01 O005 82.46(19) . . ?
O006 Mo01 O005 80.21(17) . . ?
O004 Mo01 O005 78.54(16) . . ?
N007 Mo01 O005 76.36(15) . . ?
C00J S1 C00F 94.1(4) . . ?
C00K C1 C00F 94.7(4) . . ?
C00C O004 Mo01 120.2(3) . . ?
C00M O005 Mo01 121.6(4) . . ?
C00G O006 Mo01 131.6(4) . . ?
C00E N007 N009 116.7(4) . . ?
C00E N007 Mo01 126.4(4) . . ?
N009 N007 Mo01 116.5(3) . . ?
C00C N009 N007 108.5(4) . . ?
C00H O3 C00O 116.0(6) . . ?
N009 C00C O004 123.5(5) . . ?
N009 C00C C00F 120.7(5) . . ?
O004 C00C C00F 115.8(4) . . ?
C00G C00D C00L 118.7(6) . . ?
C00G C00D C00E 123.3(5) . . ?
C00L C00D C00E 118.0(6) . . ?
N007 C00E C00D 123.0(5) . . ?
C00C C00F C1 120.6(4) . . ?
C00C C00F S1 123.0(4) . . ?
C1 C00F S1 116.3(3) . . ?
O006 C00G C00H 116.4(5) . . ?
O006 C00G C00D 123.3(5) . . ?
C00H C00G C00D 120.2(5) . . ?
O3 C00H C00G 115.9(6) . . ?
O3 C00H C00I 126.8(6) . . ?
C00G C00H C00I 117.3(6) . . ?
C00N C00I C00H 123.2(7) . . ?
C00K C00J S1 116.5(5) . . ?
C00J C00K C1 118.3(5) . . ?
C00N C00L C00D 120.0(7) . . ?
C00I C00N C00L 120.4(7) . . ?
O3 C00O C00P 107.7(7) . . ?
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 O2 1.693(5) . ?
Mo01 O1 1.695(4) . ?
Mo01 O006 1.921(4) . ?
Mo01 O004 2.024(4) . ?
Mo01 N007 2.231(4) . ?
Mo01 O005 2.351(4) . ?
S1 C00J 1.576(8) . ?
S1 C00F 1.668(6) . ?
C1 C00K 1.567(8) . ?
C1 C00F 1.618(6) . ?
O004 C00C 1.307(6) . ?
O005 C00M 1.478(8) . ?
O006 C00G 1.344(7) . ?
N007 C00E 1.290(7) . ?
N007 N009 1.399(6) . ?
N009 C00C 1.306(7) . ?
O3 C00H 1.317(9) . ?
O3 C00O 1.411(8) . ?
C00C C00F 1.456(7) . ?
C00D C00G 1.368(9) . ?
C00D C00L 1.438(8) . ?
C00D C00E 1.449(8) . ?
C00G C00H 1.434(7) . ?
C00H C00I 1.383(10) . ?
C00I C00N 1.335(12) . ?
C00J C00K 1.346(12) . ?
C00L C00N 1.361(11) . ?
C00O C00P 1.531(13) . ?
