Diethyl 7,7'-dichloro-4-oxo-4<i>H</i>-[1,4'-biquinoline]-3,3'-dicarboxylate
Ishikawa, Yoshinobu; Sugisawa, Yasuhiro; Acta Crystallographica Section E 70 (2014) o655–; doi:10.1107/S1600536814010320

data_2239542
_publ_section_title
;
 Diethyl
 7,7'-dichloro-4-oxo-4<i>H</i>-[1,4'-biquinoline]-3,3'-dicarboxylate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o655
_journal_paper_doi               10.1107/S1600536814010320
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C24 H18 Cl2 N2 O5'
_chemical_formula_moiety         'C24 H18 Cl2 N2 O5'
_chemical_formula_sum            'C24 H18 Cl2 N2 O5'
_chemical_formula_weight         485.32
_chemical_name_systematic
;
Diethyl 7,7'-dichloro-4-oxo-4<i>H</i>-[1,4'-biquinoline]-3,3'-dicarboxylate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.99(3)
_cell_angle_beta                 101.08(3)
_cell_angle_gamma                94.77(3)
_cell_formula_units_Z            2
_cell_length_a                   7.631(4)
_cell_length_b                   12.416(5)
_cell_length_c                   12.461(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      15.34
_cell_volume                     1089.1(9)
_computing_cell_refinement
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_collection
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_reduction
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2008 (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0594
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.683
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
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_refine_diff_density_min         -0.950
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1156P)^2^+1.0113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                4229
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_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ld2125sup1.cif
_cod_data_source_block           I
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_cod_database_fobs_code          2239542