Sodium (Ethylenediaminetetraacetato)gallate(III) Trihydrate
Nakamura, K.; Kurisaki, T.; Wakita, H.; Yamaguchi, T.; Acta Crystallographica Section C 52 (1996) 573–575; doi:10.1107/S0108270195012017

data_2004653
_publ_section_title
;
 Sodium (Ethylenediaminetetraacetato)gallate(III) Trihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              573
_journal_page_last               575
_journal_paper_doi               10.1107/S0108270195012017
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Na [Ga (C10 H12 N2 O8 )], 3H2 O'
_chemical_formula_structural     'Na [Ga (C10 H12 N2 O8 )], 3H2 O'
_chemical_formula_sum            'C10 H18 Ga N2 Na O11'
_chemical_formula_weight         434.97
_chemical_name_systematic
;
Sodium (ethylenediaminetetraacetato)gallate(III) trihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.186(4)
_cell_length_b                   23.842(4)
_cell_length_c                   6.620(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      31.13
_cell_measurement_theta_min      20.18
_cell_volume                     1607.7(10)
_computing_cell_refinement
'MSC/AFC Diffractometer Control Software(Molecular Structure Corporation,1988)'
_computing_data_collection
'MSC/AFC Diffractometer Control Software(Molecular Structure Corporation,1988)'
_computing_data_reduction
'teXsan: PROCESS (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material
'teXsan: FINISH (Molecular Structure Corporation, 1992)'
_computing_structure_refinement
'teXsan: LS (Molecular Structure Corporation, 1992)'
_computing_structure_solution    'PATTY (Beurskens, 1992)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC5R diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU300 Rigaku Denki Rotating Mo anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2170
_diffrn_reflns_theta_max         27.5180
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   '\y-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      1.806
_exptl_crystal_density_method    'flotation in CHCl~3~/CH~2~BrCH~2~Br'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.51840
_refine_diff_density_min         -0.56970
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.780
_refine_ls_hydrogen_treatment    'H atoms were not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1641
_reflns_number_total             2170
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            oh1086.cif
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1607.7(8)
_cod_original_formula_sum        'C10 H18 Ga1 N2 Na1 O11'
_cod_database_code               2004653