What is the best crystal size for collection of X-ray data? Refinement of the structure of glycyl-<small>L</small>-serine based on data from a very large crystal
Görbitz, Carl Henrik; Acta Crystallographica Section B 55 (1999) 1090–1098; doi:10.1107/S0108768199008721

data_2105646
_publ_section_title
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 What is the best crystal size for collection of X-ray data? Refinement of
 the structure of glycyl-<small>L</small>-serine based on data from a very
 large crystal
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1090
_journal_page_last               1098
_journal_paper_doi               10.1107/S0108768199008721
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C5 H10 N2 O4'
_chemical_formula_weight         162.15
_chemical_name_systematic
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 Glycyl-L-serine
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.275(2)
_cell_length_b                   9.097(3)
_cell_length_c                   10.507(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     695.4(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.6\% \w rotation'
_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  .0276
_diffrn_reflns_av_sigmaI/netI    .0192
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28701
_diffrn_reflns_theta_full        55.07
_diffrn_reflns_theta_max         55.07
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        None
_exptl_absorpt_coefficient_mu    .134
_exptl_absorpt_correction_T_max  .9004
_exptl_absorpt_correction_T_min  .7570
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Distorted bipyramid'
_exptl_crystal_F_000             344
_exptl_crystal_size_max          2.20
_exptl_crystal_size_mid          2.00
_exptl_crystal_size_min          .80
_refine_diff_density_max         .378
_refine_diff_density_min         -.341
_refine_ls_extinction_coef       .095(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         8814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          .0364
_refine_ls_R_factor_gt           .0315
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0848
_reflns_number_gt                8233
_reflns_number_total             8814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            os0029.cif
_cod_data_source_block           glyser-1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2~1~2~1~2~1~
_cod_database_code               2105646