Structure of olefin-imidacloprid and gas-phase fragmentation chemistry of its protonated form.
Fusetto, Roberto; White, Jonathan M.; Hutton, Craig A.; O'Hair, Richard A J; Organic & biomolecular chemistry 14 (2016) 1715–1726; doi:10.1039/c5ob02371h

data_7154862
_publ_section_title
;
 Structure of olefin-imidacloprid and gas-phase fragmentation chemistry of
 its protonated form.
;
_journal_issue                   5
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1715
_journal_page_last               1726
_journal_paper_doi               10.1039/c5ob02371h
_journal_volume                  14
_journal_year                    2016
_chemical_formula_sum            'C9 H8 Cl N5 O2'
_chemical_formula_weight         253.65
_chemical_name_common            'Imidacloprid-olefin '
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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2015-09-08 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
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_cell_angle_alpha                90
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_cell_measurement_temperature    130.00(10)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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_diffrn_reflns_number            4222
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
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_exptl_absorpt_coefficient_mu    3.244
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ether'
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.05
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.1051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1659
_reflns_number_total             2081
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7154862.cif.'
_cod_database_code               7154862
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