(13-Methyl-1,4,7,8,13,13b-hexahydro[1',2']oxazepino[2',3':1,2]pyrido[3,4-<i>b</i>]indol-1-yl)methanol and its Unusual Packing Style
Ohishi, H.; Sakamoto, Y.; Harusawa, S.; Yoneda, R.; Kurihara, T.; Acta Crystallographica Section C 51 (1995) 135–139; doi:10.1107/S0108270194000715

data_1100924
_publ_section_title
;(13-Methyl-1,4,7,8,13,13b-hexahydro[1',2']oxazepino[2',3':1,2]pyrido[3,4-<i>b</i>]indol-1-yl)methanol
 and its Unusual Packing Style
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              135
_journal_page_last               139
_journal_paper_doi               10.1107/S0108270194000715
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H20 N2 O2'
_chemical_formula_sum            'C17 H20 N2 O2'
_chemical_formula_weight         284.359
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 103.16(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   18.499(4)
_cell_length_b                   6.2149(9)
_cell_length_c                   26.450(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      23.83
_cell_volume                     2961.1(14)
_diffrn_measurement_device       'Rigaku AFC'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  XX
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5706
_diffrn_reflns_theta_max         62.5
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'North, Phillips & Mathews, 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2757
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.232
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         4021
_refine_ls_R_factor_obs          0.0615
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1.0/[\s(F~o~)^2^ - 0.09527F~o~ + 0.00606F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0675
_reflns_number_observed          4021
_reflns_number_total             5168
_reflns_observed_criterion       F>3.0\s(F)
_cod_duplicate_entry             2010395
_cod_depositor_comments
;
 Modifying the entry since it was initially mistakenly constructed by mixing
 various data items from two other entries (2003785 and 2010395) and did not
 result in a reasonable structure. Data values taken from entry 2003785 were
 removed and the entry was marked as a duplicate of entry 2010395.

 Antanas Vaitkus,
 2018-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1.0/[\s(F~o~)^2^ -
0.09527F~o~ + 0.00606F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.0/[\s(F~o~)^2^ - 0.09527F~o~ + 0.00606F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               1100924