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_4510671
_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 known
_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'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
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_audit_creation_date             '19-Mar-03 T16:55:10-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.52370(10)
_cell_length_b                   6.7090(2)
_cell_length_c                   26.8532(5)
_cell_measurement_reflns_used    27891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.3472
_cell_measurement_theta_min      1.5132
_cell_volume                     995.14(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
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0328814
_diffrn_orient_matrix_UB_12      0.0074997
_diffrn_orient_matrix_UB_13      -0.0254281
_diffrn_orient_matrix_UB_21      0.092231
_diffrn_orient_matrix_UB_22      0.0720961
_diffrn_orient_matrix_UB_23      -0.003722
_diffrn_orient_matrix_UB_31      0.0833806
_diffrn_orient_matrix_UB_32      -0.0767862
_diffrn_orient_matrix_UB_33      -0.0059622
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            58505
_diffrn_reflns_theta_max         52.49
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.538
_exptl_absorpt_correction_T_min  1.087
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.3149
_exptl_crystal_size_mid          0.2343
_exptl_crystal_size_min          0.2108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.845
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         11508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0P)^2^+0.P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.025
_reflns_number_gt                10895
_reflns_number_total             11589
_cod_data_source_file            cg400411t_si_003.cif
_cod_data_source_block           100K-PDFT-SHADE-charge-transfer
_cod_database_code               4510671