Structure of photochromic spiroxazines. II. 1',3',3'-Trimethylspiro{anthra[2,1-<i>f</i>][1,4]benzoxazine-2,2'-indoline}-7,12-dione
Millini, R.; Del Piero, G.; Allegrini, P.; Malatesta, V.; Castaldi, G.; Acta Crystallographica Section C 49 (1993) 1205–1207; doi:10.1107/S010827019300006X

data_2001642
_publ_section_title
;Structure of photochromic spiroxazines. II.
 1',3',3'-Trimethylspiro{anthra[2,1-<i>f</i>][1,4]benzoxazine-2,2'-indoline}-7,12-dione
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1205
_journal_page_last               1207
_journal_paper_doi               10.1107/S010827019300006X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C30 H22 N2 O3'
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_alpha                90.0
_cell_angle_beta                 97.89(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   21.778(3)
_cell_length_b                   16.707(2)
_cell_length_c                   12.367(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     4457.1(11)
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6614
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         '1 (231)'
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
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_exptl_crystal_description       Irregular
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_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_obs   1.67
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     631
_refine_ls_number_reflns         2381
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.06
_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         0.043
_reflns_number_observed          2381
_reflns_number_total             6248
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            na1026.cif
_cod_data_source_block           na1026_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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_database_code               2001642