A novel UV-MALDI-MS analytical approach for determination of halogenated phenyl-containing pesticides
Ivanova, Bojidarka; Spiteller, Michael; Ecotoxicology and Environmental Safety 91 (2013) 86–95; doi:10.1016/j.ecoenv.2013.01.010

data_1513171
_publ_section_title
;
 A novel UV-MALDI-MS analytical approach for determination of halogenated
 phenyl-containing pesticides
;
_journal_name_full               'Ecotoxicology and Environmental Safety'
_journal_page_first              86
_journal_page_last               95
_journal_paper_doi               10.1016/j.ecoenv.2013.01.010
_journal_volume                  91
_journal_year                    2013
_chemical_formula_sum            'C12 H2 N2 O'
_chemical_formula_weight         190.16
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5942(10)
_cell_length_b                   9.8494(13)
_cell_length_c                   19.646(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2050.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.1833
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6025
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.575
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.575
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.1396
_refine_ls_shift/su_max          0.360
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2510
_reflns_number_gt                1278
_reflns_number_total             1746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            BI28.CIF
_cod_data_source_block           bi28
_cod_database_code               1513171