Catalytic activity of a new dioxidomolybdenum(vi) complex with a bipodal N2O-donor ligand in sulfur compound oxidation
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; New Journal of Chemistry 47 (2023) 14123–14133; doi:10.1039/D2NJ06227E

data_7062614
_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       '\f-\w 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/[\s^2^(Fo^2^)+(0.0277P)^2^+4.4470P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.464
_shelx_estimated_absorpt_t_max   0.791
_shelx_res_checksum              42958
_shelx_hkl_checksum              71963