Coordination polymers and hydrogen-bonded assemblies of 2,2'-[2,5-bis(carboxymethoxy)-1,4-phenylene]diacetic acid with ammonium, lanthanum and zinc cations
Titi, Hatem M.; Karmakar, Anirban; Goldberg, Israel; Acta Crystallographica Section C 66 (2010) m238–m244; doi:10.1107/S0108270110031318

data_2017868
_publ_section_title
;
 Coordination polymers and hydrogen-bonded assemblies of
 2,2'-[2,5-bis(carboxymethoxy)-1,4-phenylene]diacetic acid with ammonium,
 lanthanum and zinc cations
;
_journal_coeditor_code           SU3049
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m238
_journal_page_last               m244
_journal_paper_doi               10.1107/S0108270110031318
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2N H4 + , C14 H12 O10 2-'
_chemical_formula_moiety         '2(H4 N +), C14 H12 O10 2-'
_chemical_formula_sum            'C14 H20 N2 O10'
_chemical_formula_weight         376.32
_chemical_name_systematic
;
diammonium 2,2'-[2,5-bis(carboxymethyl)-1,4-phenylenedioxy]diacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.855(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8188(3)
_cell_length_b                   14.6889(8)
_cell_length_c                   11.2087(8)
_cell_measurement_reflns_used    1652
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.29
_cell_volume                     792.97(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '1 deg. \f and \w scans'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9862
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.3554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                1243
_reflns_number_total             1598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017868
_cod_database_fobs_code          2017868