Acridinylresorcinol as a Self-Complementary Building Block of Robust Hydrogen-Bonded 2D Nets with Coordinative Saturation. Preservation of Crystal Structures upon Guest Alteration, Guest Removal, and Host Modification
Toshihiro Tanaka; Takashi Tasaki; Yasuhiro Aoyama; Journal of the American Chemical Society 124 (2002) 12453–12462; doi:10.1021/ja026704l

data_4115207
_publ_section_title
;
 Acridinylresorcinol as a Self-Complementary Building Block of Robust
 Hydrogen-Bonded 2D Nets with Coordinative Saturation. Preservation of
 Crystal Structures upon Guest Alteration, Guest Removal, and Host
 Modification
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12453
_journal_page_last               12462
_journal_paper_doi               10.1021/ja026704l
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C24.50 H20 N O3 '
_chemical_formula_sum            'C24.5 H20 N O3'
_chemical_formula_weight         376.43
_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'
_cell_angle_alpha                90
_cell_angle_beta                 97.480(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.874(2)
_cell_length_b                   13.998(2)
_cell_length_c                   15.604(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.2
_cell_volume                     1921.8(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.704
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2078
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.005Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                2078
_reflns_number_total             4604
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja026704l-2_s2_3.cif
_cod_data_source_block           3-0.5isobutylbenzoate
_cod_original_cell_volume        1921.8(4)
_cod_original_formula_sum        'C24.50 H20 N O3 '
_cod_database_code               4115207