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_1513170
_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            'C8 H10 N5 O'
_chemical_formula_weight         192.21
_chemical_name_common
'N-(1H-Benzoimidazol-2-yl)-guanidine dihydrate'
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                 94.041(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.512(6)
_cell_length_b                   5.3679(13)
_cell_length_c                   10.385(4)
_cell_measurement_temperature    293(2)
_cell_volume                     918.2(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2710
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.6138
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   4(5)
_refine_ls_extinction_coef       0.068(13)
_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   1.507
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         1508
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.506
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                1298
_reflns_number_total             1508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            200-27A_CCDC.cif
_cod_data_source_block           200-27a
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2yc'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               1513170