Sodium (nitrilotriacetato)magnesate pentahydrate
Kaneyoshi, Masami; Bond, Andrew; Jones, William; Acta Crystallographica Section C 55 (1999) 1260–1262; doi:10.1107/S0108270199004886

data_2008767
_publ_section_title
;
 Sodium (nitrilotriacetato)magnesate pentahydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1260
_journal_page_last               1262
_journal_paper_doi               10.1107/S0108270199004886
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mg Na (C6 H6 N1 O6) (H2 O1)3], 2H2 O'
_chemical_formula_moiety         'C6 H12 Mg N Na O9, 2H2 O1'
_chemical_formula_sum            'C6 H16 Mg N Na O11'
_chemical_formula_weight         325.50
_chemical_name_common
;
Sodium nitrilotriacetatomagnesium pentahydrate
;
_chemical_name_systematic
;
Sodium nitriloacetatomagnesate(1-) pentahydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.623(7)
_cell_length_b                   9.729(5)
_cell_length_c                   19.228(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      49.6
_cell_measurement_theta_min      32.2
_cell_volume                     2736(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics
'XP in SHELXTL/PC (Sheldrick, 1994) and CAMERON (Pearce et al., 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3421
_diffrn_reflns_theta_max         54.92
_diffrn_reflns_theta_min         4.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.183
_refine_ls_extinction_coef       0.00120(10)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         1718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.7644P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                1435
_reflns_number_total             1718
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1309.cif
_cod_data_source_block           I
_cod_original_cell_volume        2735(2)
_cod_database_code               2008767