A monoclinic form of <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(carboxymethyl)ethylenediammonium dichloride trihydrate
Kaluđerović, Goran N.; Gómez-Ruiz, Santiago; Schmidt, Harry; Steinborn, Dirk; Acta Crystallographica Section E 63 (2007) o3491–o3491; doi:10.1107/S1600536807033569

data_2214831
_publ_section_title
;A monoclinic form of
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(carboxymethyl)ethylenediammonium
 dichloride trihydrate
;
_journal_coeditor_code           PV2016
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3491
_journal_page_last               o3491
_journal_paper_doi               10.1107/S1600536807033569
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H18 N2 O8 2+, 2Cl -, 3H2 O'
_chemical_formula_moiety         'C10 H18 N2 O8 2+, 2(Cl -), 3(H2 O)'
_chemical_formula_sum            'C10 H24 Cl2 N2 O11'
_chemical_formula_weight         419.21
_chemical_name_systematic
;<i>N</i>,<i>N</i>,<i>N'</i>,<i>N'</i>-tetrakis(carboxymethyl)ethylenediammonium
dichloride
 trihydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 122.372(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6817(4)
_cell_length_b                   5.5845(2)
_cell_length_c                   16.4627(6)
_cell_measurement_reflns_used    3118
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.2425
_cell_measurement_theta_min      2.5153
_cell_volume                     907.06(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'ORTEP-3 for Windows (Version 1.076; Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10960
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.99216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'small needle'
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                1740
_reflns_number_total             2762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2214831
_cod_database_fobs_code          2214831