Growth, morphology, structure and characterization of <small>L</small>-histidinium dihydrogen arsenate orthoarsenic acid single crystal
Tyagi, Nidhi; Sinha, Nidhi; Yadav, Harsh; Kumar, Binay; Acta Crystallographica Section B 72 (2016) 593–601; doi:10.1107/S2052520616007629

data_2107636
_publ_section_title
;
 Growth, morphology, structure and characterization of
 <small>L</small>-histidinium dihydrogen arsenate orthoarsenic acid single
 crystal
;
_journal_coeditor_code           GW5042
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              593
_journal_page_last               601
_journal_paper_doi               10.1107/S2052520616007629
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C6 H10 N3 O2, As H3 O4, As H2 O4'
_chemical_formula_sum            'C6 H15 As2 N3 O10'
_chemical_formula_weight         439.05
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.690(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2196(6)
_cell_length_b                   8.9077(6)
_cell_length_c                   8.8300(6)
_cell_measurement_reflns_used    2792
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      29.0490
_cell_measurement_theta_min      3.3090
_cell_volume                     686.93(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5060
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.951
_diffrn_reflns_theta_min         3.267
_exptl_absorpt_coefficient_mu    4.921
_exptl_absorpt_correction_T_max  0.292
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro Agilent Technologies'
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_description       Prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.501
_refine_ls_abs_structure_details
;
 Flack x determined using 1009 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.32(3)
_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   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                2706
_reflns_number_total             3979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gw5042sup1.cif
_cod_data_source_block           I
_cod_database_code               2107636
_shelx_hkl_checksum              58917
_shelx_res_checksum              48600
_shelxl_version_number           .2013
_cod_database_fobs_code 2107636