Correlation between Accurate Electron Density and Linear Optical Properties in Amino Acid Derivatives:l-Histidinium Hydrogen Oxalate
Chimpri, Abita Shyorotra; Gryl, Marlena; Dos Santos, Leonardo H. R.; Krawczuk, Anna; Macchi, Piero; Crystal Growth & Design 13 (2013) 2995–; doi:10.1021/cg400411t

data_4510672
_publ_section_title
;
 Correlation between Accurate Electron Density and Linear Optical
 Properties in Amino Acid Derivatives:l-Histidinium Hydrogen Oxalate
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2995
_journal_paper_doi               10.1021/cg400411t
_journal_volume                  13
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_sum            'C8 H11 N3 O6'
_chemical_formula_weight         245.2
_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_date             2013-01-22T16:38:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6800(2)
_cell_length_b                   9.2116(2)
_cell_length_c                   16.3534(4)
_cell_measurement_reflns_used    3553
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      28.1686
_cell_measurement_theta_min      2.2065
_cell_volume                     1006.28(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      253(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0010233
_diffrn_orient_matrix_UB_12      0.0457881
_diffrn_orient_matrix_UB_13      0.0348676
_diffrn_orient_matrix_UB_21      -0.0044692
_diffrn_orient_matrix_UB_22      0.0618594
_diffrn_orient_matrix_UB_23      -0.0257714
_diffrn_orient_matrix_UB_31      -0.1060754
_diffrn_orient_matrix_UB_32      -0.0021819
_diffrn_orient_matrix_UB_33      0.0014153
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_unetI/netI     0.034
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10953
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.2756
_exptl_crystal_size_mid          0.0632
_exptl_crystal_size_min          0.0395
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.05
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.1239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                2013
_reflns_number_total             2297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400411t_si_004.cif
_cod_data_source_block           dlhis1oxa1
_cod_database_code               4510672