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_2102150
_publ_section_title
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 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         'C6 H16 N +,H2 O4 P -'
_chemical_formula_structural     '(C6 H13 N H3) (H2 P O4)'
_chemical_formula_sum            'C6 H18 N O4 P'
_chemical_formula_weight         199.19
_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                 90.860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.1430(10)
_cell_length_b                   29.637(8)
_cell_length_c                   7.2990(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      5.6
_cell_volume                     1977.6(6)
_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    'SHELXS-86, Sheldrick, 1986'
_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  .0601
_diffrn_reflns_av_sigmaI/netI    .0461
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5446
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        6.0
_diffrn_standards_interval_count 30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .259
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          .33
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_refine_ls_extinction_coef       .00017(2)
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_refine_ls_number_reflns         3452
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_refine_ls_R_factor_gt           .0499
_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         .0556
_reflns_number_gt                2167
_reflns_number_total             3452
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na0106.cif
_cod_data_source_block           C6ADP
_cod_depositor_comments
;
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        1977.7(7)
_cod_database_code               2102150