Exploring the Interaction of Pyridine-Based Chalcones with Trinuclear Silver(I) Pyrazolate Complex
Olbrykh, Arina; Titov, Aleksei; Smol’yakov, Alexander; Filippov, Oleg; Shubina, Elena S.; Inorganics 11 (2023) 175–; doi:10.3390/inorganics11040175

data_1569043
_publ_section_title
;
 Exploring the Interaction of Pyridine-Based Chalcones with Trinuclear
 Silver(I) Pyrazolate Complex
;
_journal_issue                   4
_journal_name_full               Inorganics
_journal_page_first              175
_journal_paper_doi               10.3390/inorganics11040175
_journal_volume                  11
_journal_year                    2023
_chemical_formula_moiety         'C37 H18 Ag3 F18 N7 O'
_chemical_formula_sum            'C37 H18 Ag3 F18 N7 O'
_chemical_formula_weight         1242.19
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.486(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1222(8)
_cell_length_b                   14.3897(10)
_cell_length_c                   20.6671(14)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.30
_cell_volume                     3901.1(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44445
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.860
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.3803
_exptl_absorpt_correction_T_min  0.2453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1565 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.6450.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7611
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0001P)^2^+30.5271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7068
_reflns_number_total             7611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            z-1Ag.cif
_cod_data_source_block           a
_cod_database_code               1569043
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Ag4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: Ag1(0.95) Ag4(0.05)
4.a Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00Z(H00Z), C015(H015), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01U(H01U)
;
_shelx_res_checksum              97474
_shelx_hkl_checksum              13241
_olex2_submission_special_instructions 'No special instructions were received'