Cyclo(<small>L</small>-alanyl-<small>L</small>-seryl).H~2~O and Cyclo(glycyl-<small>L</small>-seryl)
Swenson, D. C.; Habermann, S. M.; Murphy, K. P.; Acta Crystallographica Section C 52 (1996) 383–387; doi:10.1107/S0108270195012248

data_2004536
_publ_section_title
;
 Cyclo(<small>L</small>-alanyl-<small>L</small>-seryl).H~2~O and
 Cyclo(glycyl-<small>L</small>-seryl)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              383
_journal_page_last               387
_journal_paper_doi               10.1107/S0108270195012248
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C6 H10 N2 O3 , H2 O'
_chemical_formula_sum            'C6 H12 N2 O4'
_chemical_formula_weight         176.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                93.04(3)
_cell_angle_beta                 102.59(2)
_cell_angle_gamma                92.57(2)
_cell_formula_units_Z            1
_cell_length_a                   5.222(2)
_cell_length_b                   8.389(2)
_cell_length_c                   4.7590(10)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      38
_cell_measurement_theta_min      14
_cell_volume                     202.84(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1653
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.98
_diffrn_standards_interval_time  480
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       needle
_exptl_crystal_F_000             94
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   '-0.30(326) (Known prior to experimenet)'
_refine_ls_extinction_coef       0.21(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.168
_refine_ls_goodness_of_fit_obs   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         913
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.166
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_obs          0.0463
_refine_ls_shift/esd_max         -0.336
_refine_ls_shift/esd_mean        0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.0710P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1346
_refine_ls_wR_factor_obs         0.1017
_reflns_number_observed          588
_reflns_number_total             913
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sx1004.cif
_cod_data_source_block           mur41
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.0710P] 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^)+(0.0348P)^2^+0.0710P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004536