<small>DL</small>-Phenylalaninium dihydrogen phosphate
B. Ravikumar; B. Sridhar; R. K. Rajaram; Acta Crystallographica Section E 57 (2001) o1078–o1080; doi:10.1107/S1600536801016993

data_2200690
_publ_section_title
;
 <small>DL</small>-Phenylalaninium dihydrogen phosphate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1078
_journal_page_last               o1080
_journal_paper_doi               10.1107/S1600536801016993
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H12 N O2 1+, H2 P O4 1-'
_chemical_formula_moiety         'C9 H12 N O2 1+, H2 P O4 1-'
_chemical_formula_sum            'C9 H14 N O6 P'
_chemical_formula_weight         263.18
_chemical_name_common            'DL-phenylalaninium dihydrogen phosphate'
_chemical_name_systematic
;
DL-phenylalaninium dihydrogen phosphate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.726(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.899(7)
_cell_length_b                   9.956(8)
_cell_length_c                   9.051(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.851
_cell_measurement_theta_min      11.308
_cell_volume                     1186.2(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0163
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2235
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .248
_exptl_absorpt_correction_T_max  .967
_exptl_absorpt_correction_T_min  .918
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      1.469
_exptl_crystal_density_method
'flotation in a mixture of carbon tetrachloride and xylene'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .13
_refine_diff_density_max         .212
_refine_diff_density_min         -.286
_refine_ls_abs_structure_details '[Flack, 1983]'
_refine_ls_abs_structure_Flack   -.03(10)
_refine_ls_extinction_coef       .0238(18)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          .0318
_refine_ls_R_factor_gt           .0277
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.1839P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0744
_reflns_number_gt                2078
_reflns_number_total             2235
_reflns_threshold_expression     I>2\s
_cod_data_source_file            na6096.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        1186.1(12)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2200690
_cod_database_fobs_code          2200690