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_4506757
_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         517.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.7570(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            48
_cell_length_a                   31.2919(6)
_cell_length_b                   41.6841(8)
_cell_length_c                   31.9775(6)
_cell_measurement_temperature    123.1
_cell_volume                     41707.0(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_diffrn_ambient_temperature      296.1
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            323245
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             13048.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.34
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     4117
_refine_ls_number_reflns         72781
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2678
_reflns_number_gt                28610
_reflns_number_total             72781
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg300796u_si_006.cif
_cod_data_source_block           2AS_TPMA_TMB_1c
_cod_original_cell_volume        41707.1(13)
_cod_original_formula_sum        'C396 H322 N12 O36 S12 '
_cod_database_code               4506757