The experimental library multipolar atom model refinement of <i>L</i>-aspartic acid
Bendeif, El-eulmi; Jelsch, Christian; Acta Crystallographica, Section C 63 (2007) o361–o364; doi:10.1107/S0108270107021671

data_2015972
_publ_section_title
;
The experimental library multipolar atom model refinement of <i>L</i>-aspartic
acid
;
_journal_coeditor_code           AV3087
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o361
_journal_page_last               o364
_journal_paper_doi               10.1107/S0108270107021671
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H7 N O4'
_chemical_formula_moiety         'C4 H7 N O4'
_chemical_formula_structural     'C4 H7 N O4'
_chemical_formula_sum            'C4 H7 N O4'
_chemical_formula_weight         133.11
_chemical_name_systematic        'L-Aspartic acid'
_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'
_cell_angle_alpha                90.000
_cell_angle_beta                 100.662(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   5.1135(2)
_cell_length_b                   6.9059(3)
_cell_length_c                   7.5925(3)
_cell_measurement_reflns_used    7129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      2.73
_cell_volume                     263.48(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'MOPRO6 (Jelsch <i>et al.</i>,  2005)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9440
_diffrn_measurement_device       'Oxford Diffraction Xcalibur-Sapphire2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7129
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.86
_diffrn_reflns_theta_min         2.73
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORB; DeTitta, 1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         968
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.883
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000012
_refine_ls_shift/su_mean         0.000004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0255
_reflns_number_gt                968
_reflns_number_total             995
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            av3087.cif
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2015972