Poly[μ~2~-<small>L</small>-alanine-μ~3~-nitrato-sodium(I)]
Van Hecke, Kristof; Cartuyvels, Els; Parac-Vogt, Tatjana N.; Görller-Walrand, Christiane; Van Meervelt, Luc; Acta Crystallographica Section E 63 (2007) m2354–m2354; doi:10.1107/S1600536807039438

data_2215258
_publ_section_title
;
 Poly[\m~2~-<small>L</small>-alanine-\m~3~-nitrato-sodium(I)]
;
_journal_coeditor_code           RT2007
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2354
_journal_page_last               m2354
_journal_paper_doi               10.1107/S1600536807039438
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Na (N O3) (C3 H7 N O2)]'
_chemical_formula_moiety         'C3 H7 N2 Na O5'
_chemical_formula_sum            'C3 H7 N2 Na O5'
_chemical_formula_weight         174.10
_chemical_name_systematic
;
Poly[\m~2~-L-alanine-\m~3~-nitrato-sodium(I)]
;
_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                   5.3477(3)
_cell_length_b                   9.1719(6)
_cell_length_c                   13.5284(8)
_cell_measurement_reflns_used    2690
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.28
_cell_measurement_theta_min      5.81
_cell_volume                     663.55(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6562
_diffrn_reflns_theta_full        70.31
_diffrn_reflns_theta_max         70.31
_diffrn_reflns_theta_min         5.83
_diffrn_standards_decay_%        na
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .316
_refine_diff_density_min         -.474
_refine_ls_abs_structure_details 'Flack, 1983'
_refine_ls_abs_structure_Flack   0.10(12)
_refine_ls_extinction_coef       0.046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                1170
_reflns_number_total             1241
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rt2007.cif
_cod_data_source_block           I
_cod_database_code               2215258
_cod_database_fobs_code          2215258