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_2017416
_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          'C2 H8 N + , C19 H19 O6 -'
_chemical_formula_moiety         'C2 H8 N + , C19 H19 O6 -'
_chemical_formula_sum            'C21 H27 N O6'
_chemical_formula_weight         389.44
_chemical_name_systematic
;dimethylammonium
 2-{4-[1-(4-carboxymethoxyphenyl)-1-methylethyl]phenoxy}acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9028(14)
_cell_length_b                   27.756(6)
_cell_length_c                   12.624(4)
_cell_measurement_reflns_used    1412
_cell_measurement_temperature    295
_cell_measurement_theta_max      21.07
_cell_measurement_theta_min      2.94
_cell_volume                     2090.2(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10877
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0596P)^2^+0.0341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                2126
_reflns_number_total             3693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3040.cif
_cod_data_source_block           I
_cod_original_cell_volume        2090.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017416
_cod_database_fobs_code          2017416