Diamondoid Porous Organic Salts toward Applicable Strategy for Construction of Versatile Porous Structures
Yamamoto, Atsushi; Uehara, Shinji; Hamada, Tomoya; Miyata, Mikiji; Hisaki, Ichiro; Tohnai, Norimitsu; Crystal Growth & Design 12 (2012) 4600–; doi:10.1021/cg300796u

data_4506754
_publ_section_title
;
 Diamondoid Porous Organic Salts toward Applicable Strategy for
 Construction of Versatile Porous Structures
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4600
_journal_paper_doi               10.1021/cg300796u
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C39 H30 Cl3 N O3 S'
_chemical_formula_sum            'C39 H30 Cl3 N O3 S'
_chemical_formula_weight         699.09
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   30.5283(2)
_cell_length_b                   30.5283(2)
_cell_length_c                   14.09420(10)
_cell_measurement_temperature    93.1
_cell_volume                     13135.47(15)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      296.1
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5509
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5792.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5509
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0954P)^2^+28.4268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                5400
_reflns_number_total             5509
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg300796u_si_002.cif
_cod_data_source_block           2AS_TPMA_TCB_1a
_cod_original_cell_volume        13135.47(16)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4506754