Discrete Self-Assembly and Functionality of Guest Molecules in an Organic Framework
Ando, Shinji; Fukushima, Takanori; Yamaguchi, Takeo; Chemistry of Materials 28 (2016) 5847–; doi:10.1021/acs.chemmater.6b02230

data_4003286
_publ_section_title
;
 Discrete Self-Assembly and Functionality of Guest Molecules in an Organic
 Framework
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5847
_journal_paper_doi               10.1021/acs.chemmater.6b02230
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C27 H17 N O, C5 H5 N'
_chemical_formula_sum            'C32 H22 N2 O'
_chemical_formula_weight         450.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.697(11)
_cell_angle_beta                 86.345(16)
_cell_angle_gamma                72.304(14)
_cell_formula_units_Z            2
_cell_length_a                   8.804(2)
_cell_length_b                   9.4013(18)
_cell_length_c                   14.585(4)
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      3.5
_cell_volume                     1097.5(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-Rapid'
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37255
_diffrn_reflns_theta_full        42.50
_diffrn_reflns_theta_max         42.50
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
abscor
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         15611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                8209
_reflns_number_total             15611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm6b02230_si_003.cif
_cod_data_source_block           Comp-1
_cod_original_cell_volume        1097.6(4)
_cod_database_code               4003286