Crystal structure of 2-ethyl-6-methylanilinium dihydrogenphosphate phosphoric acid, (C~9~H~14~N)H~2~PO~4~ · H~3~PO~4~
Belam, W.; Khedhiri, L.; Daoud, A.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 147–148; doi:10.1524/ncrs.2005.220.14.157

data_8101716
_publ_section_title
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Crystal structure of 2-ethyl-6-methylanilinium dihydrogenphosphate 
phosphoric acid, (C~9~H~14~N)H~2~PO~4~ &#x00B7; H~3~PO~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              147
_journal_page_last               148
_journal_paper_doi               10.1524/ncrs.2005.220.14.157
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '(C~9~H~14~N)H~2~PO~4~ &#x00B7; H~3~PO~4~'
_chemical_formula_sum            'C9 H19 N O8 P2'
_chemical_formula_weight         331.20
_chemical_name_common
'2-ethyl-6-methylanilinium dihydrogenphosphate phosphoric acid'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.348(4)
_cell_length_b                   8.088(2)
_cell_length_c                   7.623(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      9.44
_cell_measurement_theta_min      8.19
_cell_volume                     1501.2(9)
_computing_cell_refinement       'MACH 3 Enraf Nonius'
_computing_data_collection       'MACH 3 Enraf Nonius'
_computing_data_reduction        'TeXsan for Windows (MSC, 1997) [3]'
_computing_publication_material  'TeXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'TeXsan for Windows (MSC, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1993) [4]'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       MACH3
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01955
_diffrn_orient_matrix_UB_12      -0.07721
_diffrn_orient_matrix_UB_13      -0.08123
_diffrn_orient_matrix_UB_21      0.03599
_diffrn_orient_matrix_UB_22      0.04920
_diffrn_orient_matrix_UB_23      0.03563
_diffrn_orient_matrix_UB_31      0.00315
_diffrn_orient_matrix_UB_32      -0.08310
_diffrn_orient_matrix_UB_33      0.09666
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3421
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 400
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.325
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                2338
_reflns_number_total             3421
_reflns_threshold_expression     >3.00sigma(I)
_cod_data_source_file            1267-1453.cff
_cod_data_source_block           C9H14NH2PO4.H3PO4
_cod_depositor_comments
;
 Changing the values of the '_atom_site_label' and related data items
 (e. g. '_atom_site_aniso_label') to match each other in order to relate
 data from different loops.

 Antanas Vaitkus,
 2017-03-03

Changed the order of tags in '_atom_site' loop after consulting the original 
paper. Also, '_chemical_compound_name' tag changed to '_chemical_name_common'.

Antanas Vaitkus,
2015-03-19

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

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:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
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_cod_original_cell_volume        1501.1(7)
_cod_database_code               8101716