Bilayer Molecular Metals Based on Dissymmetrical Electron Donors.
Oliveira, Sandrina; Ministro, José; Santos, Isabel C.; Belo, Dulce; Lopes, Elsa B.; Rabaça, Sandra; Canadell, Enric; Almeida, Manuel; Inorganic chemistry 54 (2015) 6677–6679; doi:10.1021/acs.inorgchem.5b01240

data_4343516
_publ_section_title
;
 Bilayer Molecular Metals Based on Dissymmetrical Electron Donors.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6677
_journal_page_last               6679
_journal_paper_doi               10.1021/acs.inorgchem.5b01240
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C26 H14 F3 N2 P0.5 S12'
_chemical_formula_weight         811.60
_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_creation_method           SHELXL-97
_cell_angle_alpha                89.122(8)
_cell_angle_beta                 89.403(9)
_cell_angle_gamma                85.026(9)
_cell_formula_units_Z            1
_cell_length_a                   4.8507(12)
_cell_length_b                   5.8341(13)
_cell_length_c                   28.440(6)
_cell_measurement_reflns_used    1175
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      3.57
_cell_volume                     801.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.792
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4644
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.7773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             411
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.1117
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+1.8559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2475
_reflns_number_gt                1538
_reflns_number_total             2234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01240_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4343514--4343516.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H14 F3 N2 P0.50 S12'
_cod_database_code               4343516