<i>N</i>-Acetyl-3,6-di-<i>tert</i>-butyl-2-(3,6-di-<i>tert</i>-butyl-3<i>H</i>-azepin-2-yl)-2,3-dihydro-1<i>H</i>-azepine
Satake, K.; Hattori, T.; Kimura, M.; Kashino, S.; Acta Crystallographica Section C 51 (1995) 2707–2710; doi:10.1107/S0108270195008833

data_2004203
_publ_section_title
<i>N</i>-Acetyl-3,6-di-<i>tert</i>-butyl-2-(3,6-di-<i>tert</i>-butyl-3<i>H</i>-azepin-2-yl)-2,3-dihydro-1<i>H</i>-azepine
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2707
_journal_page_last               2710
_journal_paper_doi               10.1107/S0108270195008833
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C30 H48 N2 O'
_chemical_formula_weight         452.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.48(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.421(8)
_cell_length_b                   12.670(7)
_cell_length_c                   18.450(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2890(3)
_computing_cell_refinement       'Rigaku AFC Software'
_computing_data_collection
'Rigaku AFC Software (Rigaku Corporation , 1990)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5352
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       1.09E-6
_refine_ls_extinction_method     'I~corr~ = I~o~(1+gI~c~)'
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     443
_refine_ls_number_reflns         2046
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.37
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          2046
_reflns_number_total             5091
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1196.cif
_cod_data_source_block           as1196a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2004203