<i>m</i>-Anisidinium Dihydrogenmonoarsenate
Abdellahi, M. O.; Jouini, T.; Acta Crystallographica Section C 52 (1996) 1198–1200; doi:10.1107/S0108270195012947

data_2004872
_publ_contact_author
;
 Prof. Tahar JOUINI
 D\'epartement de Chimie
 Facult\'e des Sciences
 Campus Universitaire
 Tunis 1060
 Tunisie.
;
_publ_section_title
;
 <i>m</i>-Anisidinium Dihydrogenmonoarsenate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1198
_journal_page_last               1200
_journal_paper_doi               10.1107/S0108270195012947
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C7 H12 As N O5'
_chemical_formula_structural     (1,3-CH3O-C6H4-NH3)H2AsO4
_chemical_formula_sum            'C7 H12 As N O5'
_chemical_formula_weight         265.10
_chemical_name_systematic
;
 m-Anisidinium Dihydrogenmonoarsenate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2bc'
_symmetry_space_group_name_H-M   'P 1 1 21/b'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                93.50(10)
_cell_formula_units_Z            4
_cell_length_a                   15.320(3)
_cell_length_b                   7.9150(10)
_cell_length_c                   8.7630(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     1060.6(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71200
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1932
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.854
_refine_diff_density_min         -1.062
_refine_ls_extinction_coef       0.0010(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.304
_refine_ls_goodness_of_fit_obs   1.331
_refine_ls_hydrogen_treatment    'refall except H1N and HC6'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.304
_refine_ls_restrained_S_obs      1.331
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_obs          0.0507
_refine_ls_shift/esd_max         0.059
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.9240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1525
_refine_ls_wR_factor_obs         0.1359
_reflns_number_observed          1454
_reflns_number_total             1861
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1130.cif
_cod_data_source_block           abd2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.9240P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.9240P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/b'
_cod_database_code               2004872