Planarity of nitro-substituted phenothiazines
Brock, C. P.; DeLaLuz, P. J.; Golinski, M.; Lloyd, M. A.; Vanaman, T. C.; Watt, D. S.; Acta Crystallographica Section B 52 (1996) 713–719; doi:10.1107/S0108768196000201

data_2101555
_publ_section_title
;
 Planarity of nitro-substituted phenothiazines
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               719
_journal_paper_doi               10.1107/S0108768196000201
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H5 F3 N2 O2 S'
_chemical_formula_sum            'C12 H5 F3 N2 O2 S'
_chemical_formula_weight         298.24
_chemical_melting_point          445.9(8)
_chemical_name_systematic
;
1,3,4-trifluoro-2-nitrophenothiazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.715(4)
_cell_angle_beta                 78.994(9)
_cell_angle_gamma                82.860(6)
_cell_formula_units_Z            4
_cell_length_a                   6.9087(7)
_cell_length_b                   11.9009(4)
_cell_length_c                   14.3626(12)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      10.5
_cell_volume                     1148.60(16)
_computing_cell_refinement       'CAD4-VAX (ENRAF-Nonius, 1988)'
_computing_data_collection       'CAD4-VAX (ENRAF-Nonius, 1988)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'ENRAF-Nonius CAD4-VAX diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5281
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'ruby red'
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description
;
Needles elongated along a.  The major faces are {011}.  Other faces
observed are {001}, {01-1}, {-101}, and {-110}.  The crystals are
sometimes twinned across {011} planes.
;
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.1233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1914
_refine_ls_wR_factor_obs         0.116
_reflns_number_observed          2897
_reflns_number_total             5281
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr0504.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '172-173.5_C' was changed to
'445.9(8)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '172-173.5_C' was changed to
'445.9(8)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.1233P] 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^)+(0.0557P)^2^+0.1233P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1148.6(2)
_cod_database_code               2101555