Ferroelastic <i>n</i>-propylammonium dihydrogenphosphate
Fábry, Jan; Císařová, Ivana; Kroupa, Jan; Acta Crystallographica Section C 56 (2000) e359–e360; doi:10.1107/S0108270100009598

data_2011253
_publ_section_title
;
 Ferroelastic <i>n</i>-propylammonium dihydrogenphosphate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e359
_journal_page_last               e360
_journal_paper_doi               10.1107/S0108270100009598
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C3 H10 N 1+, H2 P O4 1-'
_chemical_formula_moiety         '(C3 H7 N H3), (H2 P O4)'
_chemical_formula_structural     '(C3 H7 N H3) (H2 P O4)'
_chemical_formula_sum            'C3 H12 N O4 P'
_chemical_formula_weight         157.1
_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                 90.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.131(2)
_cell_length_b                   22.090(5)
_cell_length_c                   7.175(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     1447.1(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution    'SHELX86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_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  .022
_diffrn_reflns_av_sigmaI/netI    .0464
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2750
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        5.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .333
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .15
_refine_diff_density_max         .64
_refine_diff_density_min         -.59
_refine_ls_extinction_coef       .00014(2)
_refine_ls_extinction_method
'type I, Lorentz. iso. (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_all   1.39
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2544
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_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .034
_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         .039
_refine_ls_wR_factor_ref         .039
_reflns_number_gt                1602
_reflns_number_total             2544
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qa0335.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011253
_cod_database_fobs_code          2011253