Role of Pyrazine-N,N′-dioxide in [W(CN)8]n−-Based Hybrid Networks: Anion−π Interactions
Podgajny, Robert; Pinkowicz, Dawid; Czarnecki, Bernard; Kozieł, Marcin; Chorąży, Szymon; Wis, Magdalena; Nitek, Wojciech; Rams, Michał; Sieklucka, Barbara; Crystal Growth & Design 14 (2014) 4030–; doi:10.1021/cg500636m

data_4511648
_publ_section_title
;
 Role of Pyrazine-N,N&#x2032;-dioxide in [W(CN)8]n&#x2212;-Based Hybrid
 Networks: Anion&#x2212;\p Interactions
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4030
_journal_paper_doi               10.1021/cg500636m
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C62 H28 Mn6 N40 O22 W4'
_chemical_formula_weight         2750.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-09-30T19:59:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.690(5)
_cell_angle_beta                 94.850(5)
_cell_angle_gamma                97.985(5)
_cell_formula_units_Z            2
_cell_length_a                   16.270(5)
_cell_length_b                   16.578(5)
_cell_length_c                   19.748(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4949(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.043
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77963
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    5.445
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         23329
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                14759
_reflns_number_total             23329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500636m_si_002.cif
_cod_data_source_block           rp_o10a
_cod_depositor_comments
'Adding full bibliography for 4511646--4511649.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511648