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_1569042
_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         'C15 H3 Ag3 F18 N6, C14 H11 N O, 0.25(H2 O)'
_chemical_formula_sum            'C29 H14.5 Ag3 F18 N7 O1.25'
_chemical_formula_weight         1146.59
_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   mixed
_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                 115.750(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8452(5)
_cell_length_b                   22.8123(8)
_cell_length_c                   13.0509(5)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.51
_cell_volume                     3444.5(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47024
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.651
_diffrn_reflns_theta_min         1.949
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_description       prism
_exptl_crystal_F_000             2202
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.774
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         9692
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0341P)^2^+11.8622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8001
_reflns_number_total             9692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            E-2Ag.cif
_cod_data_source_block           a
_cod_original_formula_sum        'C29 H14.50 Ag3 F18 N7 O1.25'
_cod_database_code               1569042
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.668
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(F10) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F11) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(F19) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F16) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F19) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: F10(0.75) F11(0.75) F12(0.75) F16(0.75) F17(0.75) F18(0.75)
 O1W(0.25) H1WA(0.25) H1WB(0.25) F21(0.25) F19(0.25) F20(0.25) F24(0.25)
 F23(0.25) F22(0.25)
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C12(H12), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29)
;
_shelx_res_checksum              73732
_shelx_hkl_checksum              60850
_olex2_submission_special_instructions 'No special instructions were received'