Disorder in <i>n</i>-Alkyl Ammonium Dihydrogen Phosphate Crystals: C~<i>n~</i>H~2<i>n~ + 1</i>NH~3~^+^.H~2~PO~4~^{-^}
Waskowska, A.; Kroupa, J.; Acta Crystallographica Section C 51 (1995) 420–423; doi:10.1107/S0108270194006402

data_2003221
_publ_section_title
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 Disorder in <i>n</i>-Alkyl Ammonium Dihydrogen Phosphate Crystals:
 C~<i>n~</i>H~2<i>n~ + 1</i>NH~3~^+^.H~2~PO~4~^{-^}
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              420
_journal_page_last               423
_journal_paper_doi               10.1107/S0108270194006402
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H22 N O4 P'
_chemical_formula_weight         227.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.589(2)
_cell_length_b                   34.701(7)
_cell_length_c                   7.365(3)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    296
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     1172.8(7)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7637
_diffrn_reflns_theta_max         37.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            'Colourless, transparent'
_exptl_crystal_density_diffrn    1.287(1)
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             496
_exptl_crystal_size_rad          0.16
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       '\k = 0.00027'
_refine_ls_extinction_method
;
F~c~ = F(1 + 0.002\kF^2^/sin2\q)^-1/4^ (Larson, 1976)'
;
_refine_ls_goodness_of_fit_obs   1.66
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4427
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.111
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F~o~) + 0.00015(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1512
_reflns_number_total             4427
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ab0326.cif
_cod_data_source_block           ab0326b
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F~o~) +
0.00015(F~o~^2^)]' 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^(F~o~) + 0.00015(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003221