Strontium <small>D</small>-glutamate hexahydrate and strontium di(hydrogen <small>L</small>-glutamate) pentahydrate
Stephan Christgau; Jette Odderhede; Kenny Stahl; Jens E. T. Andersen; Acta Crystallographica Section C 61 (2005) m259–m262; doi:10.1107/S0108270105011820

data_2014937
_publ_section_title
;
 Strontium <small>D</small>-glutamate hexahydrate and strontium
 di(hydrogen <small>L</small>-glutamate) pentahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m259
_journal_page_last               m262
_journal_paper_doi               10.1107/S0108270105011820
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Sr(C5 H8 N O4)2, 5H2 O'
_chemical_formula_moiety         'Sr 2+, 2C5 H8 N O4 2-, 5H2 O'
_chemical_formula_sum            'C10 H26 N2 O13 Sr'
_chemical_formula_weight         469.95
_chemical_name_common
'Strontium di(hydrogen-L-glutamate) pentahydrate'
_chemical_name_systematic
;
  Strontium di(hydrogen-L-glutamate) pentahydrate
;
_space_group_IT_number           4
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7097(5)
_cell_length_b                   7.2450(4)
_cell_length_c                   14.5854(8)
_cell_measurement_reflns_used    4782
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.38
_cell_volume                     904.89(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scans, frame data integration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7102
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.049
_exptl_absorpt_correction_T_max  0.8828
_exptl_absorpt_correction_T_min  0.6333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.327
_refine_ls_abs_structure_details 'Flack (1983), 1850 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.793
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                4179
_reflns_number_total             4586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1171.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2014937
_cod_database_fobs_code          2014937