3-Acetamido-4-(cyclooctylamino)nitrobenzene
González-Platas, J.; Ruiz-Pérez, C.; Torres, M.; Yanes, C.; Acta Crystallographica Section C 53 (1997) 651–654; doi:10.1107/S0108270196007202

data_2006122
_publ_contact_author
;
Dr C. Ruiz-P\'erez
Departamento de F\'isica Fundamental y Experimental
Grupo de Rayos X
Universidad de La Laguna
Avda. Astrof\'isico Francisco S\'anchez s/n
38204 La Laguna - Tenerife
Canary Islands
Spain
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_publ_section_title
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 3-Acetamido-4-(cyclooctylamino)nitrobenzene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              651
_journal_page_last               654
_journal_paper_doi               10.1107/S0108270196007202
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C16 H23 N3 O3'
_chemical_formula_weight         305.37
_chemical_name_systematic
;
3-Acetamido-4-N-cyclooctylaminonitrobenzene
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc -2c'
_symmetry_space_group_name_H-M   'P c 21 b'
_audit_creation_method           'Modified FORM.CIF, PARSTCIF and SHELXL93'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.556(3)
_cell_length_b                   18.257(3)
_cell_length_c                   18.629(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     3250.1(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1977)'
_computing_data_reduction        'CFEO (Solans, 1978)'
_computing_molecular_graphics
'ORTEP II (Johnson, 1976; Brueggemann & Schmid, 1990)'
_computing_publication_material
'PARST95 (Nardelli, 1995); PLATON (Spek, 1993); SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0100
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4491
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.(2)
_refine_ls_extinction_coef       0.0096(16)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_obs          .0639
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+( 0.0971P)^2^+0.6735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2117
_refine_ls_wR_factor_obs         .1570
_reflns_number_observed          2256
_reflns_number_total             4433
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1198.cif
_cod_data_source_block           ACN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(
0.0971P)^2^+0.6735P] 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^)+( 0.0971P)^2^+0.6735P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2006122