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_7201880
_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         '2(C23 H16 N4 O4),C D Cl3'
_chemical_formula_sum            'C47 H32 Cl3 D N8 O8'
_chemical_formula_weight         945.2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                81.68(1)
_cell_angle_beta                 89.47(1)
_cell_angle_gamma                69.17(1)
_cell_formula_units_Z            2
_cell_length_a                   11.648(2)
_cell_length_b                   13.351(2)
_cell_length_c                   14.481(2)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2080.5(6)
_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_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6053
_diffrn_reflns_theta_full        23
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             974.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.75
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4426
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.003
_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         0.073
_reflns_number_gt                4426
_reflns_number_total             5781
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b717948k.txt
_cod_data_source_block           DRB307
_cod_database_code               7201880