Growth of Six Different Crystals of the Versatile Host Compound 1,1‘-Binaphthyl-2,2‘-dicarboxylic Acid from Solutions in 1,4-Dioxane
Izotova, Lidiya; Ibragimov, Bakhtiyar; Ashurov, Jamshid; Talipov, Samat; Weber, Edwin; Crystal Growth & Design 6 (2006) 2523–; doi:10.1021/cg060274j

data_4508790
_publ_section_title
;
 Growth of Six Different Crystals of the Versatile Host Compound
 1,1&#x2018;-Binaphthyl-2,2&#x2018;-dicarboxylic Acid from Solutions in
 1,4-Dioxane
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2523
_journal_paper_doi               10.1021/cg060274j
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         '2(C22 H14 O4), 0.5(C4 O2)'
_chemical_formula_sum            'C46 H32 O9'
_chemical_formula_weight         728.72
_chemical_name_systematic
; 
  1,1'-binaphthyl-2,2'-dicarboxylic acid 1,4-dioxane clathrate  
;
_space_group_IT_number           2
_symmetry_cell_setting           -P1
_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                101.18(3)
_cell_angle_beta                 105.51(3)
_cell_angle_gamma                90.17(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4197(19)
_cell_length_b                   13.256(3)
_cell_length_c                   15.673(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1846.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6494
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0072(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0445P)^2^+1.1640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                4249
_reflns_number_total             6494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060274jsup1.cif
_cod_data_source_block           rt1
_cod_original_cell_volume        1846.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508790