Sodium [N,N′-ethylenebis(D-penicillaminato)]indate(III) tetrahydrate
Yoshinari, Nobuto; Konno, Takumi; IUCrData 4 (2019) x191529–; doi:10.1107/S2414314619015293

data_1552939
_publ_section_title
;
 Sodium [N,N&#x2032;-ethylenebis(D-penicillaminato)]indate(III)
 tetrahydrate
;
_journal_coeditor_code           SJ4211
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x191529
_journal_paper_doi               10.1107/S2414314619015293
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_iupac          'Na [In (C12 H20 N2 O4 S2)], 4H2 O'
_chemical_formula_moiety         'Na +, C12 H20 In1 N2 O4 S2 -, 4(H2 O)'
_chemical_formula_sum            'C12 H28 In N2 Na O8 S2'
_chemical_formula_weight         530.30
_chemical_name_systematic
;
Sodium
[2-({2-[(1-carboxylato-2-methyl-2-sulfanidylpropyl)amino]ethyl}amino)-3-methyl-\
3-sulfanidylbutanoato-\k^4^<i>S</i>,<i>N</i>,<i>N</i>',<i>S</i>']indate(III)
tetrahydrate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   13.3725(17)
_cell_length_b                   13.3725(17)
_cell_length_c                   40.840(5)
_cell_measurement_reflns_used    50136
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6324.7(14)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2004)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            55488
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       needle
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.666
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 6790 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.006(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         18807
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0175P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                17163
_reflns_number_total             18807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4211sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6324.7(18)
_cod_database_code               1552939
_cod_database_fobs_code          1552939
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              26005
_shelx_res_checksum              40034