Pearls on a string: a <i>Z</i>' = 7 structure for glycyl-<small>L</small>-valine
Görbitz, Carl Henrik; Agustsdottir, Silja; Bleken, Francesca; Acta Crystallographica Section C 63 (2007) o58–o60; doi:10.1107/S0108270106052474

data_2015750
_publ_section_title
;
 Pearls on a string: a <i>Z</i>' = 7 structure for
 glycyl-<small>L</small>-valine
;
_journal_coeditor_code           JZ3047
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o58
_journal_page_last               o60
_journal_paper_doi               10.1107/S0108270106052474
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H14 N2 O3'
_chemical_formula_moiety         'C7 H14 N2 O3'
_chemical_formula_sum            'C7 H14 N2 O3'
_chemical_formula_weight         174.20
_chemical_name_systematic
;
glycyl-L-valine
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            28
_cell_length_a                   5.5238(7)
_cell_length_b                   26.581(3)
_cell_length_c                   44.093(5)
_cell_measurement_reflns_used    4643
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      0.89
_cell_volume                     6474.1(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            35141
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.89
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.348
_refine_ls_extinction_coef       0.00086(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2000)'
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     1101
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.048P)^2^+2.98P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                4122
_reflns_number_total             6579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3047.cif
_cod_data_source_block           I
_cod_original_cell_volume        6474.0(14)
_cod_database_code               2015750
_cod_database_fobs_code          2015750