1-Methylbenzothiazolinospiro-2,3'-(2-methyl[3<i>H</i>]phenanthr[9,10-<i>b</i>][1,4]oxazine) and 1-Methylbenzothiazolinospiro-2,3'-(2'-methyl[3<i>H</i>]naphth[2,1-<i>b</i>][1,4]oxazine)
Xiaodong Sun; Yongchao Liang; Meigong Fan; Edward T. Knobbe; Elizabeth M. Holt; Acta Crystallographica Section C 53 (1997) 820–823; doi:10.1107/S0108270197000012

data_2006244
_publ_section_title
;1-Methylbenzothiazolinospiro-2,3'-(2-methyl[3<i>H</i>]phenanthr[9,10-<i>b</i>][1,4]oxazine)
 and
 1-Methylbenzothiazolinospiro-2,3'-(2'-methyl[3<i>H</i>]naphth[2,1-<i>b</i>][1,4]oxazine)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              820
_journal_page_last               823
_journal_paper_doi               10.1107/S0108270197000012
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C24 H18 N2 O S'
_chemical_formula_sum            'C24 H18 N2 O S'
_chemical_formula_weight         382.5
_chemical_name_systematic
1-Methylbenzothiazolinospiro-2,3'-(2-methyl-[3H]phenanthr[9,10-b][1,4]oxazine)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.31(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.286(3)
_cell_length_b                   12.033(5)
_cell_length_c                   24.523(14)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.433
_cell_measurement_theta_min      3.694
_cell_volume                     1846.9(16)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7195
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       cubic
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5365
_refine_ls_R_factor_obs          .0545
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w^-1^ = \s^2^(F)+ 0.0008F^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0570
_reflns_number_observed          1634
_reflns_number_total             5365
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            pa1249.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w^-1^ = \s^2^(F)+ 0.0008F^2^'
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)+
0.0008F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006244