N-H Activation in N-Nitropropionamide: Coordination Chemistry of a Primary Nitroamide
D. Scott Bohle; Zhijie Chua; Inorganic Chemistry 50 (2011) 3135–3140; doi:10.1021/ic200090u

data_4324819
_publ_section_title
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 N-H Activation in N-Nitropropionamide: Coordination Chemistry of a
 Primary Nitroamide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3135
_journal_page_last               3140
_journal_paper_doi               10.1021/ic200090u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C3 H6 N2 O3'
_chemical_formula_weight         118.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 100.975(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.897(2)
_cell_length_b                   5.952(3)
_cell_length_c                   8.852(4)
_cell_measurement_reflns_used    1846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.34
_cell_volume                     253.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0251
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_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2199
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_description       reactangular
_exptl_crystal_F_000             124
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0331
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.0731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                581
_reflns_number_total             636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200090u_si_002_2.cif
_cod_data_source_block           zj8m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N.A.' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4324819