1:1 Adducts of 2,2'-[isopropylidenebis(<i>p</i>-phenyleneoxy)]diacetic acid with dimethylammonium and 4,4'-bipyridine
Zheng, Ze-Bao; Zhao, Xue; Li, Ji-Kun; Han, Yin-Feng; Ji, Ning-Ning; Acta Crystallographica Section C 65 (2009) o569–o573; doi:10.1107/S0108270109040761

data_2017417
_publ_section_title
;
 1:1 Adducts of 2,2'-[isopropylidenebis(<i>p</i>-phenyleneoxy)]diacetic
 acid with dimethylammonium and 4,4'-bipyridine
;
_journal_coeditor_code           SU3040
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o569
_journal_page_last               o573
_journal_paper_doi               10.1107/S0108270109040761
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H20 O6 , C10 H8 N2'
_chemical_formula_moiety         'C19 H20 O6 , C10 H8 N2'
_chemical_formula_sum            'C29 H28 N2 O6'
_chemical_formula_weight         500.53
_chemical_name_systematic
;
2,2'-[isopropylidenebis(<i>p</i>-phenyleneoxy)]diacetic acid--4,4'-bipyridine
(1/1)
;
_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           SHELXL97
_cell_angle_alpha                96.749(2)
_cell_angle_beta                 94.180(3)
_cell_angle_gamma                99.751(4)
_cell_formula_units_Z            4
_cell_length_a                   8.8698(15)
_cell_length_b                   14.673(2)
_cell_length_c                   20.087(3)
_cell_measurement_reflns_used    1666
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.66
_cell_measurement_theta_min      2.70
_cell_volume                     2547.1(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13525
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.410
_refine_ls_extinction_coef       0.0033(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         8949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0700
_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^)+(0.1089P)^2^+0.0613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                4313
_reflns_number_total             8949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3040.cif
_cod_data_source_block           II
_cod_database_code               2017417
_cod_database_fobs_code          2017417