The first members of the octasubstituted naphthalene spider-host series with type I (abababab) conformation: gateway to new nano-host gas storage materials
Farrugia, Louis J.; Gall, James H.; MacNicol, David D.; MacSween, Ross; Chemical Communications 46 (2010) 5241–5243; doi:10.1039/c0cc00655f

data_7111734
_publ_section_title
;
 The first members of the octasubstituted naphthalene spider-host series
 with type I (abababab) conformation: gateway to new nano-host gas storage
 materials
;
_journal_issue                   29
_journal_name_full               'Chemical Communications'
_journal_page_first              5241
_journal_page_last               5243
_journal_paper_doi               10.1039/c0cc00655f
_journal_volume                  46
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C74 H72 O8, 3.28(C S2)'
_chemical_formula_sum            'C77.28 H72 O8 S6.56'
_chemical_formula_weight         1339.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7611(9)
_cell_length_b                   17.0636(9)
_cell_length_c                   26.4663(15)
_cell_measurement_reflns_used    6750
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      2.19
_cell_measurement_wavelength     0.71073
_cell_volume                     7117.9(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.77605E-2
_diffrn_orient_matrix_UB_12      -0.116454E-1
_diffrn_orient_matrix_UB_13      -0.367409E-1
_diffrn_orient_matrix_UB_21      -0.332184E-1
_diffrn_orient_matrix_UB_22      0.480217E-1
_diffrn_orient_matrix_UB_23      -0.88153E-2
_diffrn_orient_matrix_UB_31      0.534966E-1
_diffrn_orient_matrix_UB_32      0.315081E-1
_diffrn_orient_matrix_UB_33      -0.144E-3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45331
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9432
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2817.8
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+12.5278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                5658
_reflns_number_total             6960
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0CC00655Fsup1.cif
_cod_data_source_block           3-CS2
_cod_database_code               7111734