Crystalline Complexes Involving Amino Acids. II. (<i>R</i>)-({-})-1-Phenylglycinium Hydrogen Squarate Monohydrate
Angelova, O.; Petrova, R.; Radomirska, V.; Kolev, T.; Acta Crystallographica Section C 52 (1996) 2218–2220; doi:10.1107/S0108270196006452

data_2005411
_publ_contact_author
;
     Dr Olyana Angelova
     Bulgarian Academy of Sciences
     CL of Mineralogy and Crystallography
     Rakovski str. 92
     1000 Sofia
     Bulgaria
;
_publ_section_title
;
 Crystalline Complexes Involving Amino Acids. II.
 (<i>R</i>)-({-})-1-Phenylglycinium Hydrogen Squarate Monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2218
_journal_page_last               2220
_journal_paper_doi               10.1107/S0108270196006452
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C8 H10 N O2 1+ , C4 H O4 1- , H2 O'
_chemical_formula_structural     '((C6 H5) C (H) (N H3) C (O) (O H)) (C4 O4 H)'
_chemical_formula_sum            'C12 H13 N O7'
_chemical_formula_weight         283.23
_chemical_melting_point          'over 580 K with decomposition'
_chemical_name_systematic        'Phenylglycinium hydrogen squarate monohydrate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.366(2)
_cell_length_b                   11.066(2)
_cell_length_c                   14.562(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      20.21
_cell_volume                     1348.1(4)
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992)'
_computing_structure_refinement  SDP/PDP
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'continuous scan profiles'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3650
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type
'empirical based on \y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   '(North, Phillips and Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.557
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    13
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.020F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2293
_reflns_number_total             3251
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            na1238.cif
_cod_data_source_block           LRSA0227
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + (0.020F)^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
(0.020F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1348.1(8)
_cod_database_code               2005411