The First X-ray Study of Alkoxynitrosoamines
Irina Yu. Bagryanskaya; Tatyana V. Rybalova; Yuri V. Gatilov; Vadim K. Khlestkin; Dmitrii G. Mazhukin; Acta Crystallographica Section C 54 (1998) IUC9800073–; doi:10.1107/S0108270198099120

data_2008011
_publ_section_title
;
 The First X-ray Study of Alkoxynitrosoamines
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800073
_journal_paper_doi               10.1107/S0108270198099120
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C8 H18 N4 O4'
_chemical_formula_sum            'C8 H18 N4 O4'
_chemical_formula_weight         234.26
_chemical_melting_point          98
_chemical_name_systematic
;
N,N'-dinitroso-N,N'-dimethoxy-2,3-dimethyl-2,3-butanediamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3990(10)
_cell_length_b                   13.415(2)
_cell_length_c                   7.2880(10)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      36.7
_cell_measurement_theta_min      30.9
_cell_volume                     587.52(15)
_computing_cell_refinement       'Syntex P21 software'
_computing_data_collection       'Syntex P21 software'
_computing_data_reduction        'Syntex XTAPE'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1263
_diffrn_reflns_theta_max         70.04
_diffrn_reflns_theta_min         6.60
_diffrn_standards_decay_%        4.7
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  2.7
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Numerical absorption correction for crystal defined
by faces (SHELX-76).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.143
_refine_ls_extinction_coef       0.031(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.111
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.258
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.1579P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1269
_refine_ls_wR_factor_obs         0.1110
_reflns_number_observed          1059
_reflns_number_total             1119
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qa0066.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.1579P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.1579P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008011