Rational Design of Molecular Sheets Composed of Interconnecting Eight- and Twenty-Four-Membered Rings: Use of Lithiated Aggregates To Control Network Assembly
Kenneth W. Henderson; Alan R. Kennedy; Lynn Macdonald; Dugald J. MacDougall; Inorganic Chemistry 42 (2003) 2839–2841; doi:10.1021/ic034115q

data_4313579
_publ_section_title
;
 Rational Design of Molecular Sheets Composed of Interconnecting Eight-
 and Twenty-Four-Membered Rings: Use of Lithiated Aggregates To Control
 Network Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2839
_journal_page_last               2841
_journal_paper_doi               10.1021/ic034115q
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C7 H12 Li N O3 S'
_chemical_formula_weight         197.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.833(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.172(3)
_cell_length_b                   9.787(3)
_cell_length_c                   10.899(4)
_cell_measurement_reflns_used    100923
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      1.02
_cell_volume                     976.2(6)
_computing_data_collection       'Collect and Denzo'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Shelxs-97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega 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  0.074
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8817
_diffrn_reflns_theta_full        23.49
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sortav and denzox'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment of plate'
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+2.9612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                1023
_reflns_number_total             1423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034115qsi20030201_011710.cif
_cod_data_source_block           sortav
_cod_database_code               4313579