On the coordination behaviour of diorganoselenium ligands based on amino and azole functionalities: silver(i) complexes with relevance for biological applications
Popa, Roxana A.; David, Maria; Licarete, Emilia; Banciu, Manuela; Silvestru, Anca; New Journal of Chemistry 46 (2022) 23019–23029; doi:10.1039/D2NJ04812D

data_7062061
_publ_section_title
;
 On the coordination behaviour of diorganoselenium ligands based on amino
 and azole functionalities: silver(i) complexes with relevance for
 biological applications
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23019
_journal_page_last               23029
_journal_paper_doi               10.1039/D2NJ04812D
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C22 H24 Ag F3 N2 O3 S2 Se'
_chemical_formula_weight         672.38
_chemical_name_common            Rox101
_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'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-09-23 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.6270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4570(2)
_cell_length_b                   15.9675(4)
_cell_length_c                   14.6466(4)
_cell_measurement_reflns_used    9274
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2496
_cell_measurement_theta_min      2.8504
_cell_volume                     2386.43(10)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker APEX3 2019.11-0'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  'Bruker APEX3 2019.11-0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            67318
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.91
_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bock
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.127
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.725
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0202
_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/[\s^2^(Fo^2^)+(0.0174P)^2^+2.8361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5617
_reflns_number_total             5921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04812d2.cif
_cod_data_source_block           ale185
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062059--7062062.cif.
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_cod_database_code               7062061
_shelx_res_checksum              88150