<small>D</small>-Phenylglycine Hydrochloride
Ravichandran, S.; Dattagupta, J. K.; Chakrabarti, Chandana; Acta Crystallographica Section C 54 (1998) 499–501; doi:10.1107/S0108270197014674

data_2007201
_publ_section_title
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 <small>D</small>-Phenylglycine Hydrochloride
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              499
_journal_page_last               501
_journal_paper_doi               10.1107/S0108270197014674
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C8 H10 N O2 + , Cl -'
_chemical_formula_moiety         'C8 H10 Cl N O2'
_chemical_formula_sum            'C8 H10 Cl N O2'
_chemical_formula_weight         187.625
_chemical_name_common            'D-PHENYLGLYCINE HYDROCHLORIDE'
_chemical_name_systematic
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D-\a-Aminophenyl acetic acid hydrochloride
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_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4376(5)
_cell_length_b                   7.2577(8)
_cell_length_c                   22.773(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     898.72(15)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf Nonius, 1985)'
_computing_molecular_graphics    'ORTEX2.1a (McArdle, 1993) '
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            964
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   'empirical \y scan'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      1.365
_exptl_crystal_density_method    'by flotation in benzene-bromoform mixture'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.277
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(16)
_refine_ls_extinction_coef       0.027(6)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.768
_refine_ls_goodness_of_fit_obs   0.747
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_restrained_S_obs      0.747
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_obs          .035
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1109P)^2^+0.8971P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.127
_refine_ls_wR_factor_obs         .106
_reflns_number_observed          853
_reflns_number_total             964
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1074.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1109P)^2^+0.8971P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1109P)^2^+0.8971P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007201