#------------------------------------------------------------------------------
#$Date: 2023-08-05 12:20:20 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285491 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062614.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_7062614
loop_
_publ_author_name
'Machado, Paula M. A.'
'Barreto, Juliana M.'
'Motta, Ramon da S.'
'Rodrigues, José Guilherme A.'
'de Souza, Wladmir F.'
'Maldonado, Igor A. V.'
'Allão Cassaro, Rafael A.'
'dos Santos, Gustavo R. C.'
'Carneiro, Gabriel R. A.'
'Pereira, Henrique M. G.'
'D’Elia, Eliane'
'Horn, Adolfo'
'Lachter, Elizabeth Roditi'
_publ_section_title
;
 Catalytic activity of a new dioxidomolybdenum(vi) complex with a bipodal
 N2O-donor ligand in sulfur compound oxidation
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14123
_journal_page_last               14133
_journal_paper_doi               10.1039/D2NJ06227E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C26 H26 Mo2 N4 O7'
_chemical_formula_sum            'C26 H26 Mo2 N4 O7'
_chemical_formula_weight         698.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7299(4)
_cell_length_b                   15.2544(5)
_cell_length_c                   14.7882(5)
_cell_measurement_reflns_used    260
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6835
_cell_measurement_theta_min      1.9596
_cell_volume                     2645.74(15)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ-ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47029
_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         26.368
_diffrn_reflns_theta_min         2.199
_diffrn_source                   fine-focus
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       'Block column'
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.906
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.246
_exptl_transmission_factor_max   0.83601
_exptl_transmission_factor_min   0.60709
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    hetero
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5391
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+4.4470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4896
_reflns_number_total             5391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj06227e2.cif
_cod_data_source_block           mo_abs2_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 7062614.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062614
_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   0.464
_shelx_estimated_absorpt_t_max   0.791
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mo1 Mo 0.22049(2) 0.51723(2) 0.54090(2) 0.01998(7) Uani 1 1 d . . . . .
C1 C 0.2134(2) 0.47749(16) 0.74464(17) 0.0251(5) Uani 1 1 d . . . . .
O1 O 0.20153(15) 0.61676(12) 0.46684(12) 0.0282(4) Uani 1 1 d . . . . .
N1 N 0.08386(17) 0.59602(14) 0.62035(14) 0.0230(4) Uani 1 1 d D . . . .
H1 H 0.035(2) 0.6036(19) 0.5770(16) 0.025(7) Uiso 1 1 d D . . . .
Mo2 Mo 0.21853(2) 0.69011(2) 0.36299(2) 0.02372(7) Uani 1 1 d . . . . .
C2 C 0.2938(2) 0.45593(18) 0.81170(19) 0.0308(6) Uani 1 1 d . . . . .
H2 H 0.358300 0.423934 0.796809 0.037 Uiso 1 1 calc R U . . .
O2 O 0.23045(16) 0.45348(12) 0.65805(12) 0.0267(4) Uani 1 1 d . . . . .
N2 N 0.31430(18) 0.61944(13) 0.63558(14) 0.0228(4) Uani 1 1 d . . . . .
N3 N 0.37521(19) 0.59794(15) 0.34143(15) 0.0268(5) Uani 1 1 d D . . . .
H3 H 0.365(3) 0.5548(17) 0.3795(18) 0.034(8) Uiso 1 1 d D . . . .
O3 O 0.34990(17) 0.48284(13) 0.50087(13) 0.0320(4) Uani 1 1 d . . . . .
C3 C 0.2779(3) 0.4819(2) 0.8998(2) 0.0391(7) Uani 1 1 d . . . . .
H3A H 0.331496 0.466670 0.944045 0.047 Uiso 1 1 calc R U . . .
N4 N 0.37778(19) 0.74181(15) 0.44715(15) 0.0280(5) Uani 1 1 d . . . . .
O4 O 0.12018(17) 0.45011(13) 0.49379(13) 0.0345(4) Uani 1 1 d . . . . .
C4 C 0.1832(3) 0.5302(2) 0.9231(2) 0.0436(8) Uani 1 1 d . . . . .
H4 H 0.173526 0.548335 0.982546 0.052 Uiso 1 1 calc R U . . .
O5 O 0.30322(17) 0.74756(12) 0.26447(13) 0.0319(4) Uani 1 1 d . . . . .
C5 C 0.1025(3) 0.5514(2) 0.8568(2) 0.0374(7) Uani 1 1 d . . . . .
H5 H 0.038584 0.583808 0.872410 0.045 Uiso 1 1 calc R U . . .
O6 O 0.14750(17) 0.78151(14) 0.39734(14) 0.0366(5) Uani 1 1 d . . . . .
C6 C 0.1158(2) 0.52502(17) 0.76764(18) 0.0274(5) Uani 1 1 d . . . . .
O7 O 0.13053(18) 0.63485(15) 0.29013(14) 0.0387(5) Uani 1 1 d . . . . .
C7 C 0.0299(2) 0.54656(19) 0.69500(18) 0.0300(6) Uani 1 1 d . . . . .
H7A H -0.003198 0.492799 0.671341 0.036 Uiso 1 1 calc R U . . .
H7AB H -0.030975 0.581394 0.720346 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2499(2) 0.67688(16) 0.68030(18) 0.0253(5) Uani 1 1 d . . . . .
C8 C 0.1272(2) 0.68242(17) 0.64937(19) 0.0283(6) Uani 1 1 d . . . . .
H8A H 0.081254 0.704277 0.698440 0.034 Uiso 1 1 calc R U . . .
H8AB H 0.120548 0.723431 0.599429 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2950(3) 0.72999(19) 0.74795(19) 0.0343(6) Uani 1 1 d . . . . .
H10 H 0.248616 0.769053 0.778609 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4099(3) 0.7241(2) 0.7692(2) 0.0406(7) Uani 1 1 d . . . . .
H11 H 0.441897 0.759133 0.814462 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4266(2) 0.61461(18) 0.65635(19) 0.0295(6) Uani 1 1 d . . . . .
H13 H 0.471783 0.575382 0.624767 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3388(2) 0.71288(18) 0.18578(17) 0.0260(5) Uani 1 1 d . . . . .
C15 C 0.3456(2) 0.76980(19) 0.11155(19) 0.0313(6) Uani 1 1 d . . . . .
H15 H 0.322687 0.827841 0.117652 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3857(3) 0.7407(2) 0.02948(19) 0.0380(7) Uani 1 1 d . . . . .
H16 H 0.389477 0.779243 -0.019132 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4203(3) 0.6548(2) 0.0193(2) 0.0428(7) Uani 1 1 d . . . . .
H17 H 0.447697 0.635177 -0.035832 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4137(3) 0.5982(2) 0.09209(19) 0.0369(6) Uani 1 1 d . . . . .
H18 H 0.437347 0.540468 0.085040 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3728(2) 0.62478(18) 0.17560(18) 0.0286(6) Uani 1 1 d . . . . .
C20 C 0.3677(3) 0.55789(18) 0.25036(19) 0.0328(6) Uani 1 1 d . . . . .
H20A H 0.296720 0.525522 0.244744 0.039 Uiso 1 1 calc R U . . .
H20B H 0.429833 0.516587 0.243701 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4865(2) 0.6405(2) 0.35822(18) 0.0314(6) Uani 1 1 d . . . . .
H21A H 0.510616 0.669691 0.303514 0.038 Uiso 1 1 calc R U . . .
H21B H 0.542866 0.596156 0.373591 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4804(2) 0.70577(18) 0.43326(18) 0.0286(6) Uani 1 1 d . . . . .
C23 C 0.5757(3) 0.7301(2) 0.4839(2) 0.0370(7) Uani 1 1 d . . . . .
H23 H 0.646106 0.704356 0.473222 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5649(3) 0.7927(2) 0.5503(2) 0.0432(8) Uani 1 1 d . . . . .
H24 H 0.627831 0.809513 0.585143 0.052 Uiso 1 1 calc R U . . .
C25 C 0.4602(3) 0.8301(2) 0.5643(2) 0.0421(7) Uani 1 1 d . . . . .
H25 H 0.451305 0.872770 0.608539 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3684(3) 0.80315(19) 0.5118(2) 0.0353(6) Uani 1 1 d . . . . .
H26 H 0.297512 0.828388 0.521566 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4765(3) 0.6656(2) 0.7225(2) 0.0384(7) Uani 1 1 d . . . . .
H12 H 0.554107 0.660790 0.735629 0.046 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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 O3 106.50(10) . . ?
O4 Mo1 O1 99.94(9) . . ?
O3 Mo1 O1 98.18(8) . . ?
O4 Mo1 O2 95.33(9) . . ?
O3 Mo1 O2 96.38(8) . . ?
O1 Mo1 O2 154.92(8) . . ?
O4 Mo1 N1 92.30(9) . . ?
O3 Mo1 N1 161.20(9) . . ?
O1 Mo1 N1 78.59(8) . . ?
O2 Mo1 N1 81.05(7) . . ?
O4 Mo1 N2 162.79(9) . . ?
O3 Mo1 N2 90.01(9) . . ?
O1 Mo1 N2 82.05(8) . . ?
O2 Mo1 N2 77.63(7) . . ?
N1 Mo1 N2 71.23(7) . . ?
O2 C1 C2 120.1(2) . . ?
O2 C1 C6 120.3(2) . . ?
C2 C1 C6 119.6(2) . . ?
Mo1 O1 Mo2 157.75(11) . . ?
C8 N1 C7 112.7(2) . . ?
C8 N1 Mo1 111.74(15) . . ?
C7 N1 Mo1 114.60(16) . . ?
O7 Mo2 O6 107.40(10) . . ?
O7 Mo2 O1 98.53(9) . . ?
O6 Mo2 O1 100.44(9) . . ?
O7 Mo2 O5 93.42(9) . . ?
O6 Mo2 O5 96.35(9) . . ?
O1 Mo2 O5 155.38(8) . . ?
O7 Mo2 N3 94.92(9) . . ?
O6 Mo2 N3 156.95(9) . . ?
O1 Mo2 N3 81.39(8) . . ?
O5 Mo2 N3 76.19(8) . . ?
O7 Mo2 N4 164.59(9) . . ?
O6 Mo2 N4 87.49(9) . . ?
O1 Mo2 N4 82.20(8) . . ?
O5 Mo2 N4 80.68(8) . . ?
N3 Mo2 N4 69.90(8) . . ?
C3 C2 C1 120.2(3) . . ?
C1 O2 Mo1 133.33(16) . . ?
C9 N2 C13 118.7(2) . . ?
C9 N2 Mo1 117.72(16) . . ?
C13 N2 Mo1 122.94(18) . . ?
C21 N3 C20 112.0(2) . . ?
C21 N3 Mo2 114.06(16) . . ?
C20 N3 Mo2 109.66(16) . . ?
C2 C3 C4 120.8(3) . . ?
C22 N4 C26 118.5(2) . . ?
C22 N4 Mo2 119.08(18) . . ?
C26 N4 Mo2 122.30(19) . . ?
C3 C4 C5 119.3(3) . . ?
C14 O5 Mo2 128.77(17) . . ?
C4 C5 C6 121.1(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 122.2(3) . . ?
C1 C6 C7 118.8(2) . . ?
N1 C7 C6 110.7(2) . . ?
N2 C9 C10 121.9(2) . . ?
N2 C9 C8 115.5(2) . . ?
C10 C9 C8 122.6(3) . . ?
N1 C8 C9 111.2(2) . . ?
C11 C10 C9 119.1(3) . . ?
C12 C11 C10 119.1(3) . . ?
N2 C13 C12 122.3(3) . . ?
O5 C14 C15 117.0(2) . . ?
O5 C14 C19 123.8(2) . . ?
C15 C14 C19 119.1(3) . . ?
C16 C15 C14 120.9(3) . . ?
C17 C16 C15 120.4(3) . . ?
C16 C17 C18 119.1(3) . . ?
C17 C18 C19 122.3(3) . . ?
C18 C19 C14 118.3(3) . . ?
C18 C19 C20 118.2(3) . . ?
C14 C19 C20 123.5(2) . . ?
N3 C20 C19 112.7(2) . . ?
N3 C21 C22 111.4(2) . . ?
N4 C22 C23 121.7(3) . . ?
N4 C22 C21 116.1(2) . . ?
C23 C22 C21 122.2(3) . . ?
C24 C23 C22 119.2(3) . . ?
C25 C24 C23 119.3(3) . . ?
C24 C25 C26 118.9(3) . . ?
N4 C26 C25 122.4(3) . . ?
C13 C12 C11 119.0(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
Mo1 O4 1.7005(19) . ?
Mo1 O3 1.7202(19) . ?
Mo1 O1 1.8832(18) . ?
Mo1 O2 1.9884(17) . ?
Mo1 N1 2.335(2) . ?
Mo1 N2 2.356(2) . ?
C1 O2 1.350(3) . ?
C1 C2 1.397(4) . ?
C1 C6 1.402(4) . ?
O1 Mo2 1.9131(18) . ?
N1 C8 1.474(3) . ?
N1 C7 1.487(3) . ?
Mo2 O7 1.703(2) . ?
Mo2 O6 1.706(2) . ?
Mo2 O5 1.9811(19) . ?
Mo2 N3 2.340(2) . ?
Mo2 N4 2.363(2) . ?
C2 C3 1.377(4) . ?
N2 C9 1.338(3) . ?
N2 C13 1.350(3) . ?
N3 C21 1.475(4) . ?
N3 C20 1.480(3) . ?
C3 C4 1.382(5) . ?
N4 C22 1.342(3) . ?
N4 C26 1.344(4) . ?
C4 C5 1.389(5) . ?
O5 C14 1.351(3) . ?
C5 C6 1.390(4) . ?
C6 C7 1.497(4) . ?
C9 C10 1.386(4) . ?
C9 C8 1.506(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.379(5) . ?
C13 C12 1.374(4) . ?
C14 C15 1.403(4) . ?
C14 C19 1.410(4) . ?
C15 C16 1.382(4) . ?
C16 C17 1.382(5) . ?
C17 C18 1.383(4) . ?
C18 C19 1.392(4) . ?
C19 C20 1.506(4) . ?
C21 C22 1.494(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.377(5) . ?
C24 C25 1.373(5) . ?
C25 C26 1.379(4) . ?
