Ferroelastic structures of <i>n</i>-pentyl-, <i>n</i>- hexyl- and <i>n</i>-nonylammonium dihydrogenphosphate crystals
Fábry, Jan; Petrícek, Václav; Kroupa, Jan; Císarová, Ivana; Acta Crystallographica Section B 56 (2000) 906–914; doi:10.1107/S0108768100007941

data_2102151
_publ_section_title
;
 Ferroelastic structures of <i>n</i>-pentyl-, <i>n</i>- hexyl- and
 <i>n</i>-nonylammonium dihydrogenphosphate crystals
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              906
_journal_page_last               914
_journal_paper_doi               10.1107/S0108768100007941
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C9 H22 N +,H2 O4 P -'
_chemical_formula_structural     '(C9 H19 N H3) (H2 P O4)'
_chemical_formula_sum            'C9 H24 N O4 P'
_chemical_formula_weight         241.27
_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                 90.88(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.138(3)
_cell_length_b                   36.984(9)
_cell_length_c                   7.383(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      4.3
_cell_volume                     2494.9(12)
_computing_cell_refinement       'HW, Pet\<r\'i\<cek, 1998'
_computing_data_collection       'HW, Pet\<r\'i\<cek, 1998'
_computing_data_reduction        'JANA98, Pet\<r\'i\<cek & Du\<sek, 1998'
_computing_molecular_graphics    'PICTUR (Du\<sek, 1993)'
_computing_publication_material  'JANA98, Pet\<r\'i\<cek & Du\<sek, 1998'
_computing_structure_refinement  'JANA98, Pet\<r\'i\<cek & Du\<sek, 1998'
_computing_structure_solution    'JANA98, Pet\<r\'i\<cek & Du\<sek, 1998'
_diffrn_measurement_device       'Hilger & Watts                '
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0725
_diffrn_reflns_av_sigmaI/netI    .0574
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13662
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        7.0
_diffrn_standards_interval_count 30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .217
_exptl_absorpt_correction_T_max  .978
_exptl_absorpt_correction_T_min  .942
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'AGNOST C, Templeton & Templeton (1978)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .10
_refine_diff_density_max         .66
_refine_diff_density_min         -.59
_refine_ls_extinction_coef       .00028(3)
_refine_ls_extinction_method     'Becker & Coppens, 1974, type II'
_refine_ls_goodness_of_fit_all   1.91
_refine_ls_goodness_of_fit_obs   2.31
_refine_ls_goodness_of_fit_ref   1.91
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    3
_refine_ls_number_parameters     466
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           .0534
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=(\s^2^(F~o~)+0.0001(F~o~)^2^)^-1^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0576
_reflns_number_gt                2948
_reflns_number_total             4906
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na0106.cif
_cod_data_source_block           C9ADP
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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
'w=(\s^2^(F~o~)+0.0001(F~o~)^2^)^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=(\s^2^(F~o~)+0.0001(F~o~)^2^)^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2495.0(10)
_cod_database_code               2102151