Solid-state determination of hop bitter acids in beer by UV-MALDI-Orbitrap Mass spectrometry
Ivanova, B.; Spiteller, M.; Journal of Food Measurement and Characterization 8 (2014) 343–355; doi:10.1007/s11694-014-9195-2

data_1518349
_publ_section_title
;
 Solid-state determination of hop bitter acids in beer by
 UV-MALDI-Orbitrap Mass spectrometry
;
_journal_issue                   4
_journal_name_full
'Journal of Food Measurement and Characterization'
_journal_page_first              343
_journal_page_last               355
_journal_paper_doi               10.1007/s11694-014-9195-2
_journal_volume                  8
_journal_year                    2014
_chemical_formula_moiety         'C10 H11 N2, C4 H2 N3 O4'
_chemical_formula_sum            'C14 H13 N5 O4'
_chemical_formula_weight         315.29
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.103(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.470(7)
_cell_length_b                   5.221(3)
_cell_length_c                   23.203(14)
_cell_measurement_temperature    199(2)
_cell_volume                     1375.6(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker GIS'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2633
_diffrn_reflns_av_sigmaI/netI    0.2033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6021
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9573
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2105
_reflns_number_gt                1097
_reflns_number_total             2027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Struct-181.cif
_cod_data_source_block           bi181
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        1375.8(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1518349