Ferroelastic <i>n</i>-butylammonium dihydrogenphosphate
Fábry, Jan; Císařová, Ivana; Kroupa, Jan; Acta Crystallographica Section C 56 (2000) e263–e264; doi:10.1107/S0108270100006326

data_2011041
_publ_section_title
;
 Ferroelastic <i>n</i>-butylammonium dihydrogenphosphate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e263
_journal_page_last               e264
_journal_paper_doi               10.1107/S0108270100006326
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C4 H9 N H3 1+ H2 P O4 1-'
_chemical_formula_moiety         'C4 H9 N H3 1+ H2 P O4 1-'
_chemical_formula_structural     '(C4 H9 N H3) (H2 P O4)'
_chemical_formula_sum            'C4 H14 N O4 P'
_chemical_formula_weight         171.13
_chemical_name_systematic
;
n-butylammonium dihydrogenphosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.1481(9)
_cell_length_b                   24.877(2)
_cell_length_c                   7.2250(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     1644.1(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'JANA98 (Pet\<r\'i\<cek & Du\<sek, 1998)'
_computing_molecular_graphics    'PICTUR (Du\<sek, 1993)'
_computing_publication_material  JANA98
_computing_structure_refinement  'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4-MACHIII-PC'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .008
_diffrn_reflns_av_sigmaI/netI    .0165
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3844
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .299
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .12
_refine_diff_density_max         .47
_refine_diff_density_min         -.43
_refine_ls_extinction_coef       .000102(5)
_refine_ls_extinction_method     'Becker & Coppens (1974) type I, Lorentz. iso.'
_refine_ls_goodness_of_fit_all   2.13
_refine_ls_goodness_of_fit_obs   2.39
_refine_ls_goodness_of_fit_ref   2.13
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_R_factor_all          .459
_refine_ls_R_factor_gt           .0308
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0001(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0423
_refine_ls_wR_factor_ref         .0423
_reflns_number_gt                2828
_reflns_number_total             3574
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qa0290.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~)+0.0001(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~)+0.0001(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1644.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011041
_cod_database_fobs_code          2011041