Supramolecular structure and second harmonic generation in strontium bis(hydrogen <small>L</small>-malate) hexahydrate
Matos Gomes, E.; Rodrigues, V. H.; Costa, M.M.R.R.; Nogueira, E.; Belsley, M. S.; Acta Crystallographica Section C 62 (2006) m416–m418; doi:10.1107/S0108270106028046

data_2015563
_publ_section_title
;
 Supramolecular structure and second harmonic generation in strontium
 bis(hydrogen <small>L</small>-malate) hexahydrate
;
_journal_coeditor_code           GZ3024
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m416
_journal_page_last               m418
_journal_paper_doi               10.1107/S0108270106028046
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sr (C4 H5 O5)2 (H2 O)4], 2H2 O1'
_chemical_formula_moiety         'C8 H10 O10 Sr, 6H2 O'
_chemical_formula_sum            'C8 H22 O16 Sr'
_chemical_formula_weight         461.88
_chemical_name_common            'strontium hydrogen l-malate hexahydrate'
_chemical_name_systematic
;
Strontium bis(hydrogen L-malate) hexahydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.166(3)
_cell_length_b                   15.365(5)
_cell_length_c                   15.818(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      15.08
_cell_measurement_theta_min      9.81
_cell_volume                     1741.7(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'PLATON (Spek, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Profile data from \w--2\q'
_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  0.0108
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2335
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.176
_exptl_absorpt_correction_T_max  0.7280
_exptl_absorpt_correction_T_min  0.5411
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.309
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(7)
_refine_ls_extinction_coef       0.0064(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2302
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.2880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                1970
_reflns_number_total             2302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3024.cif
_cod_data_source_block           I
_cod_original_cell_volume        1741.5(10)
_cod_database_code               2015563
_cod_database_fobs_code          2015563