Cadmium Glutamate Dihydrate
Tomlin, David W.; Cooper, Thomas M.; Cline, Stephen M.; Hughes, John M.; Adams, W. Wade; Acta Crystallographica Section C 53 (1997) 1815–1816; doi:10.1107/S0108270197009426

data_2006757
_publ_section_title
;
 Cadmium Glutamate Dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1815
_journal_page_last               1816
_journal_paper_doi               10.1107/S0108270197009426
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cd (C5 H7 O4)(H2 O1)], H2 O1'
_chemical_formula_sum            'C5 H11 Cd N O6'
_chemical_formula_weight         293.55
_chemical_name_systematic        'cadmium glutamate dihydrate'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5747(13)
_cell_length_b                   10.7639(7)
_cell_length_c                   7.2556(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      10.88
_cell_volume                     903.97(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 SDP (Frenz, 1978)'
_computing_molecular_graphics    'Xtal3.4 ORTEP (Hall, Flack & Stewart, 1995)'
_computing_publication_material  'Xtal3.4 BONDLA CIFIO'
_computing_structure_refinement  'CAD-4 SDP'
_computing_structure_solution    'CAD-4 SDP'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    .013
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1063
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.41
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   '\y scan (SDP/PDP; Enraf-Nonius, 1985)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.91
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1019
_refine_ls_R_factor_gt           0.014
_refine_ls_shift/esd_max         0.00
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.020
_reflns_number_gt                1019
_reflns_number_total             1063
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bk1343.cif
_cod_data_source_block           glutamate
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13
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_cod_database_code               2006757