Crystal structure of aqua(2-{[2-({2-[bis(carboxylato-κ<i>O</i>-methyl)amino-κ<i>N</i>]ethyl}(carboxylato-κ<i>O</i>-methyl)amino-κ<i>N</i>)ethyl](carboxymethyl)azaniumyl}acetato)gallium(III) trihydrate
Wallin, Martin; Turner, Peter; Katsifis, Andrew; Yang, Mingshi; Chan, Hak-Kim; Acta Crystallographica Section E 74 (2018) 1054–1057; doi:10.1107/S2056989018009428

data_2242554
_publ_section_title
;
 Crystal structure of
 aqua(2-{[2-({2-[bis(carboxylato-\k<i>O</i>-methyl)amino-\k<i>N</i>]ethyl}(carboxylato-\k<i>O</i>-methyl)amino-\k<i>N</i>)ethyl](carboxymethyl)azaniumyl}acetato)gallium(III)
 trihydrate
;
_journal_coeditor_code           IS5497
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1054
_journal_page_last               1057
_journal_paper_doi               10.1107/S2056989018009428
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ga(C14 H20 N3 O10) (H2 O1)], 3H2 O'
_chemical_formula_moiety         'C14 H22 Ga N3 O11, 3(H2 O)'
_chemical_formula_sum            'C14 H28 Ga N3 O14'
_chemical_formula_weight         532.11
_chemical_name_systematic
'Aqua(2-{[2-({2-[bis(carboxylato-\k<i>O</i>-methyl)amino-\k<i>N</i>]ethyl}(carboxylato-\k<i>O</i>-methyl)amino-\k<i>N</i>)ethyl](carboxymethyl)azaniumyl}acetato)gallium(III) trihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 104.929(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1477(2)
_cell_length_b                   11.0616(3)
_cell_length_c                   13.3460(4)
_cell_measurement_reflns_used    5696
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.7
_cell_volume                     1019.58(5)
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OOD, 2015)
;
_computing_data_collection
;
CrysAlis Pro (Rigaku OOD, 2015)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OOD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23585
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.504
_diffrn_reflns_theta_min         3.159
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       blade
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.436
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2002 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6213
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                5124
_reflns_number_total             6213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5497sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2242554
_shelx_hkl_checksum              68947
_shelx_res_checksum              31139
_cod_database_fobs_code 2242554