Crystal structure of <i>catena</i>-poly[[gold(I)-μ-cyanido-[diaquabis(2-phenylpyrazine)iron(II)]-μ-cyanido] dicyanidogold(I)]
Kucheriv, Olesia I.; Barakhtii, Diana D.; Malinkin, Sergey O.; Shova, Sergiu; Gural'skiy, Il'ya A.; Acta Crystallographica Section E 75 (2019) 1149–1152; doi:10.1107/S2056989019009678

data_2243011
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[gold(I)-\m-cyanido-[diaquabis(2-phenylpyrazine)iron(II)]-\m-cyanido]
 dicyanidogold(I)]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1149
_journal_page_last               1152
_journal_paper_doi               10.1107/S2056989019009678
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Au Fe (C N)2 (C10 H8 N2)2 (H2 O1)2] [Au (C N)2]'
_chemical_formula_moiety         'C22 H20 Au Fe N6 O2 +, Au C2 N2 -'
_chemical_formula_sum            'C24 H20 Au2 Fe N8 O2'
_chemical_formula_weight         902.26
_chemical_name_systematic
'<i>catena</i>-Poly[[gold(I)-\m-cyanido-[diaquabis(2-phenylpyrazine)iron(II)]-\m-cyanido] dicyanidogold(I)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.509(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5306(13)
_cell_length_b                   10.4541(3)
_cell_length_c                   14.2522(9)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.8140
_cell_measurement_theta_min      2.2600
_cell_volume                     2633.0(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009), PLATON (Spek,
2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELX2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7203
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.264
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0308P)^2^+0.2566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                2410
_reflns_number_total             3265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5503sup1.cif
_cod_data_source_block           I
_cod_database_code               2243011
_shelx_estimated_absorpt_t_min   0.127
_shelx_estimated_absorpt_t_max   0.388
_shelx_hkl_checksum              34668
_shelx_res_checksum              11832
_cod_database_fobs_code 2243011