(1,1'-Binaphthyl-2,2'-dioxy)diacetic acid
Ya-Ming Wu; Guo-Qing Cao; Ming-Yi Qian; Hong-Jun Zhu; Acta Crystallographica Section E 63 (2007) o3446–o3446; doi:10.1107/S1600536807032825

data_2214729
_publ_section_title
;
 (1,1'-Binaphthyl-2,2'-dioxy)diacetic acid
;
_journal_coeditor_code           HK2284
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3446
_journal_page_last               o3446
_journal_paper_doi               10.1107/S1600536807032825
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H18 O6'
_chemical_formula_moiety         'C24 H18 O6'
_chemical_formula_sum            'C24 H18 O6'
_chemical_formula_weight         402.38
_chemical_melting_point          211
_chemical_name_systematic
;
(1,1'-Binaphthyl-2,2'-dioxy)diacetic acid
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.55(3)
_cell_angle_beta                 83.11(3)
_cell_angle_gamma                85.50(3)
_cell_formula_units_Z            4
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_cell_length_c                   19.386(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1969.9(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.40
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7704
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_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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