Bis[2,3-bis(thiophen-2-yl)pyrido[3,4-b]pyrazine]silver(I) perchlorate methanol disolvate
Crundwell, Guy; Christiana, Rachel A.; Ouellette, Paul; Giorgetti, Andrew F.; IUCrData 9 (2024) x240344–; doi:10.1107/S2414314624003444

data_1571501
_publ_section_title
;
 Bis[2,3-bis(thiophen-2-yl)pyrido[3,4-b]pyrazine]silver(I) perchlorate
 methanol disolvate
;
_journal_coeditor_code           ZL4071
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x240344
_journal_paper_doi               10.1107/S2414314624003444
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Ag (C15 H9 N3 S2)2] Cl O4, 2C H4 O'
_chemical_formula_moiety         'C30 H18 Ag N6 S4 +, Cl O4 -, 2(C H4 O)'
_chemical_formula_sum            'C32 H26 Ag Cl N6 O6 S4'
_chemical_formula_weight         862.15
_chemical_name_systematic
;
Bis[2,3-bis(thiophen-2-yl)pyrido[3,4-<i>b</i>]pyrazine]silver(I)
perchlorate methanol disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.491(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3455(3)
_cell_length_b                   19.2331(6)
_cell_length_c                   11.0134(3)
_cell_measurement_reflns_used    10547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.7520
_cell_measurement_theta_min      3.1230
_cell_volume                     1725.92(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>a</i>)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2015<i>b</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1790
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45050
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.675
_diffrn_reflns_theta_min         2.985
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.278
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3323 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.044(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         12591
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.1482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                8576
_reflns_number_total             12591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4071.cif
_cod_data_source_block           I
_cod_original_cell_volume        1725.93(10)
_cod_database_code               1571501
_shelx_hkl_checksum              34876
_shelx_res_checksum              53575