Carboxylic acid clathrate hosts of Diels‒Alder adducts of phencyclone and 2-alkenoic acids. Role of bidentate C‒H⋯O hydrogen bonds between the phenanthrene and carbonyl groups in host‒host networksElectronic supplementary information (ESI) available: structures and packing diagrams. See http://www.rsc.org/suppdata/ob/b2/b212129h/
Yoshitake, Yasuyuki; Misaka, Junichi; Abe, Masaki; Yamasaki, Masatoshi; Eto, Masashi; Harano, Kazunobu; Organic & Biomolecular Chemistry 1 (2003) 1240–; doi:10.1039/b212129h

data_7151389
_publ_section_title
;
 Carboxylic acid clathrate hosts of Diels--Alder adducts of phencyclone
 and 2-alkenoic acids. Role of bidentate C--H&#x22EF;O hydrogen bonds
 between the phenanthrene and carbonyl groups in host--host
 networksElectronic supplementary information (ESI) available:
 structures and packing diagrams. See
 http://www.rsc.org/suppdata/ob/b2/b212129h/
;
_journal_issue                   7
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1240
_journal_paper_doi               10.1039/b212129h
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C43 H36 O4'
_chemical_formula_weight         616.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Nov 29 20:35:09 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                98.192(8)
_cell_angle_beta                 111.951(7)
_cell_angle_gamma                67.864(7)
_cell_formula_units_Z            2
_cell_length_a                   11.899(1)
_cell_length_b                   13.792(1)
_cell_length_c                   11.684(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      19.7
_cell_volume                     1647.4(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_measured_fraction_theta_full 1.0007
_diffrn_measured_fraction_theta_max 1.0007
_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  0.007
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7921
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.92
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.033(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     569
_refine_ls_number_reflns         5530
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0647
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00360|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                5530
_reflns_number_total             7557
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b212129h.txt
_cod_data_source_block           master_file_afc7*.xtl
_cod_original_cell_volume        1647.3(3)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C43 H36 O4 '
_cod_database_code               7151389