Crystal structure of catena-poly[[[diaqua[1,2-bis(pyridin-4-yl)ethene]{4-[2-(pyridin-4-yl)ethenyl]pyridinium}gold(I)iron(II)]-di-μ-cyanido] bis[dicyanidogold(I)] 1,2-bis(pyridin-4-yl)ethene dihydrate]
Partsevska, Sofiia V.; Naumova, Dina D.; Matushko, Igor P.; Shova, Sergiu; Gural'skiy, Il'ya A.; Acta Crystallographica Section E Crystallographic Communications 76 (2020) 944–; doi:10.1107/S2056989020006738

data_2022132
_publ_section_title
;
 Crystal structure of
 catena-poly[[[diaqua[1,2-bis(pyridin-4-yl)ethene]{4-[2-(pyridin-4-yl)ethenyl]pyridinium}gold(I)iron(II)]-di-\m-cyanido]
 bis[dicyanidogold(I)] 1,2-bis(pyridin-4-yl)ethene dihydrate]
;
_journal_coeditor_code           TX2022
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              944
_journal_paper_doi               10.1107/S2056989020006738
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
;
[Au Fe (C12 H11 N2) (C N)2 (C12 H10 N2)] [Au (C N)2]2, C12 H10 N2, 2H2 O1
;
_chemical_formula_moiety         'C30 H25 Au3 Fe N10 O2, C12 H10 N2, 2(H2 O)'
_chemical_formula_sum            'C42 H39 Au3 Fe N12 O4'
_chemical_formula_weight         1422.60
_chemical_name_systematic
;<i>catena</i>-Poly[[[diaqua[1,2-bis(pyridin-4-yl)ethene]{4-[2-(pyridin-4-yl)ethenyl]pyridinium}gold(I)iron(II)]-di-\m-cyanido] bis[dicyanidogold(I)]
1,2-bis(pyridin-4-yl)ethene dihydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                80.212(8)
_cell_angle_beta                 69.124(7)
_cell_angle_gamma                78.565(7)
_cell_formula_units_Z            1
_cell_length_a                   10.5601(7)
_cell_length_b                   11.0044(12)
_cell_length_c                   11.8145(10)
_cell_measurement_reflns_used    3572
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8980
_cell_measurement_theta_min      1.8890
_cell_volume                     1249.9(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0797
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9662
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.856
_exptl_absorpt_coefficient_mu    9.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0855P)^2^+0.8591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                3540
_reflns_number_total             4402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2022sup1.cif
_cod_data_source_block           I
_cod_database_code               2022132
_shelx_estimated_absorpt_t_min   0.122
_shelx_estimated_absorpt_t_max   0.263
_cod_database_fobs_code 2022132