Synthesis and inclusion properties of new nitrated C2− symmetric diquinoline hosts
Ashmore, Jason; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; CrystEngComm 10 (2008) 839–; doi:10.1039/b717948k

data_7201882
_publ_section_title
;
 Synthesis and inclusion properties of new nitrated C2&#x2212;
 symmetric diquinoline hosts
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              839
_journal_paper_doi               10.1039/b717948k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C23 H16 N4 O4, 0.5(C7 H8)'
_chemical_formula_sum            'C26.5 H20 N4 O4'
_chemical_formula_weight         458.5
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.642(6)
_cell_length_b                   19.026(8)
_cell_length_c                   13.490(3)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     4271(3)
_computing_cell_refinement       'CAD4 Version 5.0, (Schagen et al, 1989)'
_computing_data_collection       'CAD4 Version 5.0, (Schagen et al, 1989)'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3740
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1912.0
_exptl_crystal_size_rad          0.12
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1641
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                1641
_reflns_number_total             3739
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b717948k.txt
_cod_data_source_block           drb314
_cod_original_cell_volume        4271(2)
_cod_database_code               7201882