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_4506756
_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_sum            'C33 H27 N O3 S'
_chemical_formula_weight         517.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.62000(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            32
_cell_length_a                   26.1730
_cell_length_b                   31.95700(10)
_cell_length_c                   32.73900(10)
_cell_measurement_temperature    93.1
_cell_volume                     25456.78(11)
_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, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      296.1
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            62437
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         0.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8704.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.44
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     2737
_refine_ls_number_reflns         62437
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1812P)^2^+11.5578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2682
_reflns_number_gt                56289
_reflns_number_total             62437
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg300796u_si_004.cif
_cod_data_source_block           2AS_TPMA_TMB_1b
_cod_database_code               4506756