Cyclic Imide Dioximes: Formation and Hydrolytic Stability
Kang, Sung Ok; Vukovic, Sinisa; Custelcean, Radu; Hay, Benjamin P.; Industrial & Engineering Chemistry Research 51 (2012) 6619–; doi:10.1021/ie300492z

data_1507652
_publ_section_title
;
 Cyclic Imide Dioximes: Formation and Hydrolytic Stability
;
_journal_issue                   19
_journal_name_full
'Industrial &amp; Engineering Chemistry Research'
_journal_page_first              6619
_journal_paper_doi               10.1021/ie300492z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C5 H9 N3 O2'
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_space_group_IT_number           55
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_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1588(4)
_cell_length_b                   7.1036(2)
_cell_length_c                   13.5770(4)
_cell_measurement_reflns_used    4464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.91
_cell_measurement_theta_min      6.23
_cell_volume                     1365.55(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer x-ray optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_number            8598
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_diffrn_reflns_theta_max         69.33
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             608
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.9271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                1217
_reflns_number_total             1323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ie300492z_si_001.cif
_cod_data_source_block           q24b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               1507652