Variety of molecular conducting layers in the family of radical cation salts based on BEDT-TTF with the metal mononitrosyl complex [OsNOCl5]2‒
Simonov, Sergey V.; Shevyakova, Irina Yu.; Zorina, Leokadiya V.; Khasanov, Salavat S.; Buravov, Lev I.; Emel'yanov, Vyacheslav A.; Canadell, Enric; Shibaeva, Rimma P.; Yagubskii, Eduard B.; Journal of Materials Chemistry 15 (2005) 2476–; doi:10.1039/b419134j

data_7203727
_publ_section_title
;
 Variety of molecular conducting layers in the family of radical cation
 salts based on BEDT-TTF with the metal mononitrosyl complex
 [OsNOCl5]2--
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2476
_journal_paper_doi               10.1039/b419134j
_journal_volume                  15
_journal_year                    2005
_chemical_formula_moiety         '(C10 H8 S8)4, (OsNOCl5)1.33, (C6H5NO2)0.67'
_chemical_formula_sum            'C44 H35.33 Cl6.66 N2 O2.67 Os1.33 S32'
_chemical_formula_weight         2150.83
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.034(3)
_cell_length_b                   6.728(2)
_cell_length_c                   35.211(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      18
_cell_volume                     3556.7(14)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega 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  0.1140
_diffrn_reflns_av_sigmaI/netI    0.1191
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            6222
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  9000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.620
_exptl_absorpt_correction_T_max  0.6705
_exptl_absorpt_correction_T_min  0.4305
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
aplication absorption correction procedure based on psi-scans data
using WinGX facilities
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'not distinctly faced'
_exptl_crystal_F_000             2123
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+16.0858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                2070
_reflns_number_total             3100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b419134j.txt
_cod_data_source_block           delta-(BEDT-TTF)4[OsNOCl5]1.33(C6H5NO2)0.67
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7203727