#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/61/7056134.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_7056134
loop_
_publ_author_name
'Biswal, Debanjana'
'Pramanik, Nikhil Ranjan'
'Chakrabarti, Syamal'
'Drew, Michael G. B.'
'Sarkar, Bithika'
'Maurya, Mannar R.'
'Mukherjee, Sanjib K.'
'Chowdhury, Pramit'
_publ_section_title
;
 New polymeric, dimeric and mononuclear dioxidomolybdenum(vi) complexes
 with an ONO donor ligand: crystal structures, DFT calculations, catalytic
 performance and protein binding study of the ligand
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              4116
_journal_page_last               4137
_journal_paper_doi               10.1039/C7NJ00136C
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C17 H15 Mo N3 O4'
_chemical_formula_weight         421.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-04-04 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.213(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.092(4)
_cell_length_b                   8.109(3)
_cell_length_c                   18.807(6)
_cell_measurement_reflns_used    2644
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.24
_cell_volume                     1632.3(10)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0700
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9973
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.903
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.766
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0590
_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)+(0.1334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2024
_reflns_number_total             2811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj00136c2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1632.2(10)
_cod_database_code               7056134
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2016/6
_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   0.851
_shelx_estimated_absorpt_t_max   0.878
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.3526(7) 0.8086(8) 0.4956(4) 0.0430(17) Uani 1 1 d . .
C2 C 0.2557(8) 0.8161(8) 0.5313(4) 0.0462(19) Uani 1 1 d . .
H2 H 0.270082 0.777094 0.579336 0.055 Uiso 1 1 calc R U
C3 C 0.1417(7) 0.8793(8) 0.4970(4) 0.0489(18) Uani 1 1 d . .
H3 H 0.079414 0.882134 0.521847 0.059 Uiso 1 1 calc R U
C4 C 0.1168(8) 0.9399(8) 0.4253(4) 0.050(2) Uani 1 1 d . .
H4 H 0.039160 0.984656 0.402227 0.060 Uiso 1 1 calc R U
C5 C 0.2095(7) 0.9319(8) 0.3895(4) 0.0419(17) Uani 1 1 d . .
H5 H 0.193012 0.970826 0.341404 0.050 Uiso 1 1 calc R U
C6 C 0.3260(6) 0.8688(8) 0.4219(3) 0.0361(14) Uani 1 1 d . .
C7 C 0.4196(6) 0.8657(7) 0.3797(3) 0.0361(14) Uani 1 1 d . .
C8 C 0.7158(7) 0.7837(7) 0.3754(3) 0.0403(16) Uani 1 1 d . .
C9 C 0.7695(7) 0.7117(7) 0.4495(4) 0.0420(18) Uani 1 1 d . .
H9A H 0.762907 0.789982 0.486588 0.063 Uiso 1 1 calc R U
H9B H 0.855871 0.685216 0.455051 0.063 Uiso 1 1 calc R U
H9C H 0.724574 0.613277 0.454812 0.063 Uiso 1 1 calc R U
C10 C 0.7939(7) 0.7959(7) 0.3257(4) 0.0441(18) Uani 1 1 d . .
H10 H 0.877599 0.768949 0.345275 0.053 Uiso 1 1 calc R U
C11 C 0.7616(6) 0.8415(7) 0.2543(4) 0.0387(15) Uani 1 1 d . .
C12 C 0.8531(6) 0.8554(8) 0.2093(3) 0.0387(15) Uani 1 1 d . .
C13 C 0.9684(8) 0.7767(9) 0.2303(5) 0.0516(19) Uani 1 1 d . .
H13 H 0.986263 0.707872 0.271306 0.062 Uiso 1 1 calc R U
C14 C 1.0573(8) 0.7988(9) 0.1913(5) 0.060(2) Uani 1 1 d . .
H14 H 1.134607 0.746918 0.206182 0.071 Uiso 1 1 calc R U
C15 C 1.0285(8) 0.9003(9) 0.1295(4) 0.055(2) Uani 1 1 d . .
H15 H 1.086977 0.916485 0.102705 0.066 Uiso 1 1 calc R U
C16 C 0.9140(9) 0.9769(9) 0.1079(4) 0.054(2) Uani 1 1 d . .
H16 H 0.895501 1.044892 0.066597 0.065 Uiso 1 1 calc R U
C17 C 0.8272(7) 0.9530(7) 0.1470(4) 0.0447(18) Uani 1 1 d . .
H17 H 0.749494 1.003524 0.131270 0.054 Uiso 1 1 calc R U
H1A H 0.500(7) 0.711(8) 0.5745(17) 0.054 Uiso 1 1 d D U
H1B H 0.513(5) 0.738(8) 0.502(3) 0.054 Uiso 1 1 d D U
Mo1 Mo 0.49962(4) 0.95234(6) 0.24965(2) 0.0284(3) Uani 1 1 d . .
N1 N 0.4639(8) 0.7446(11) 0.5308(4) 0.076(2) Uani 1 1 d D .
N2 N 0.5326(6) 0.8131(6) 0.4064(3) 0.0415(15) Uani 1 1 d . .
N3 N 0.6003(5) 0.8347(6) 0.3538(3) 0.0370(12) Uani 1 1 d . .
O1 O 0.3819(5) 0.9193(5) 0.3098(2) 0.0413(11) Uani 1 1 d . .
O2 O 0.6459(4) 0.8801(6) 0.2190(2) 0.0399(11) Uani 1 1 d . .
O3 O 0.5420(4) 1.1530(5) 0.2709(2) 0.0354(10) Uani 1 1 d . .
O4 O 0.3908(4) 0.9525(4) 0.1671(2) 0.0389(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'
Mo Mo -1.6832 0.6857 '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_3
N1 C1 C2 120.0(6) .
N1 C1 C6 122.7(6) .
C2 C1 C6 117.3(6) .
C3 C2 C1 121.3(6) .
C3 C2 H2 119.3 .
C1 C2 H2 119.3 .
C2 C3 C4 121.0(7) .
C2 C3 H3 119.5 .
C4 C3 H3 119.5 .
C5 C4 C3 118.3(8) .
C5 C4 H4 120.8 .
C3 C4 H4 120.8 .
C4 C5 C6 122.7(6) .
C4 C5 H5 118.7 .
C6 C5 H5 118.7 .
C5 C6 C1 119.3(6) .
C5 C6 C7 119.0(5) .
C1 C6 C7 121.7(6) .
N2 C7 O1 120.5(5) .
N2 C7 C6 123.2(5) .
O1 C7 C6 116.2(6) .
N3 C8 C10 119.0(6) .
N3 C8 C9 122.5(6) .
C10 C8 C9 118.5(7) .
C8 C9 H9A 109.5 .
C8 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C8 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C11 C10 C8 128.3(7) .
C11 C10 H10 115.9 .
C8 C10 H10 115.9 .
O2 C11 C10 122.4(6) .
O2 C11 C12 114.6(6) .
C10 C11 C12 123.0(6) .
C17 C12 C13 118.4(6) .
C17 C12 C11 120.4(6) .
C13 C12 C11 121.2(6) .
C14 C13 C12 121.3(7) .
C14 C13 H13 119.4 .
C12 C13 H13 119.4 .
C13 C14 C15 118.6(8) .
C13 C14 H14 120.7 .
C15 C14 H14 120.7 .
C16 C15 C14 120.4(7) .
C16 C15 H15 119.8 .
C14 C15 H15 119.8 .
C17 C16 C15 120.1(7) .
C17 C16 H16 120.0 .
C15 C16 H16 120.0 .
C16 C17 C12 121.2(7) .
C16 C17 H17 119.4 .
C12 C17 H17 119.4 .
O4 Mo1 O3 107.39(19) .
O4 Mo1 O2 100.2(2) .
O3 Mo1 O2 99.0(2) .
O4 Mo1 O1 96.1(2) .
O3 Mo1 O1 100.31(19) .
O2 Mo1 O1 149.7(2) .
O4 Mo1 N3 152.46(19) .
O3 Mo1 N3 99.2(2) .
O2 Mo1 N3 82.25(19) .
O1 Mo1 N3 71.7(2) .
O4 Mo1 O3 78.44(16) 2_645
O3 Mo1 O3 173.97(8) 2_645
O2 Mo1 O3 78.18(16) 2_645
O1 Mo1 O3 80.28(16) 2_645
N3 Mo1 O3 75.22(17) 2_645
C1 N1 H1A 137(6) .
C1 N1 H1B 111(5) .
H1A N1 H1B 111(8) .
C7 N2 N3 109.2(5) .
C8 N3 N2 113.8(5) .
C8 N3 Mo1 130.0(4) .
N2 N3 Mo1 116.2(4) .
C7 O1 Mo1 121.8(4) .
C11 O2 Mo1 134.3(4) .
Mo1 O3 Mo1 149.8(2) 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.342(10) .
C1 C2 1.410(10) .
C1 C6 1.426(8) .
C2 C3 1.360(10) .
C2 H2 0.9300 .
C3 C4 1.395(10) .
C3 H3 0.9300 .
C4 C5 1.370(10) .
C4 H4 0.9300 .
C5 C6 1.374(10) .
C5 H5 0.9300 .
C6 C7 1.464(8) .
C7 N2 1.294(8) .
C7 O1 1.344(7) .
C8 N3 1.305(8) .
C8 C10 1.436(10) .
C8 C9 1.483(9) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.348(9) .
C10 H10 0.9300 .
C11 O2 1.318(8) .
C11 C12 1.487(9) .
C12 C17 1.381(9) .
C12 C13 1.391(10) .
C13 C14 1.386(10) .
C13 H13 0.9300 .
C14 C15 1.391(11) .
C14 H14 0.9300 .
C15 C16 1.375(11) .
C15 H15 0.9300 .
C16 C17 1.370(11) .
C16 H16 0.9300 .
C17 H17 0.9300 .
Mo1 O4 1.699(4) .
Mo1 O3 1.712(4) .
Mo1 O2 1.949(4) .
Mo1 O1 1.957(4) .
Mo1 N3 2.201(5) .
Mo1 O3 2.482(4) 2_645
N1 H1A 0.859(10) .
N1 H1B 0.863(10) .
N2 N3 1.402(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1B N2 0.863(10) 1.96(4) 2.701(8) 143(6)
