Revision of Ferroelastic Structures of <i>n</i>-Heptyl- and <i>n</i>-Octylammonium Dihydrogen Phosphate Crystals
Fabry, Jan; Petricek, Vaclav; Kroupa, Jan; Cisarova, Ivana; Acta Crystallographica Section B 53 (1997) 272–279; doi:10.1107/S0108768196012426

data_2101828
_publ_section_title
;
 Revision of Ferroelastic Structures of <i>n</i>-Heptyl- and
 <i>n</i>-Octylammonium Dihydrogen Phosphate Crystals
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768196012426
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '(C8 H17 N H3), (H2 P O4)'
_chemical_formula_structural     '(C8 H17 N H3) (H2 P O4)'
_chemical_formula_sum            'C8 H22 N O4 P'
_chemical_formula_weight         227.24
_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                 90.810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.1630(10)
_cell_length_b                   34.677(4)
_cell_length_c                   7.361(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      6.5
_cell_volume                     2339(2)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'ZPRAC (Fabry, 1993)'
_computing_molecular_graphics    'PICTUR (Dusek, 1993)'
_computing_structure_refinement  'SDS (Petricek,1995)'
_computing_structure_solution    'SDS (Petricek, 1995)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4-MACHIII-PC '
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4519
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  7200
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   'no absorption correction applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       0.000100(10)
_refine_ls_extinction_method     'Becker & Coppens, 1974, Lorentzian isotropic'
_refine_ls_goodness_of_fit_all   1.19
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     430
_refine_ls_number_reflns         4099
_refine_ls_R_factor_obs          0.0333
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=(\s^2^(F~o~)+0.0009(F~o~)^2^)^-1^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0478
_reflns_number_observed          2739
_reflns_number_total             4099
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            sh0085.cif
_cod_data_source_block           c8adp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=(\s^2^(F~o~)+0.0009(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~)+0.0009(F~o~)^2^)^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2338.7(5)
_cod_original_formula_sum        'C8 H22 N P O4'
_cod_database_code               2101828