Nature of the lowest triplet states of 4'-substituted N-phenylphenothiazine derivatives
Borowicz, Paweł; Herbich, Jerzy; Kapturkiewicz, Andrzej; Anulewicz-Ostrowska, Romana; Nowacki, Jacek; Grampp, Günter; Physical Chemistry Chemical Physics 2 (2000) 4275–; doi:10.1039/b005058j

data_7204010
_publ_section_title
;
 Nature of the lowest triplet states of 4'-substituted
 N-phenylphenothiazine derivatives
;
_journal_issue                   19
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              4275
_journal_paper_doi               10.1039/b005058j
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'C19 H12 N2 S'
_chemical_formula_weight         300.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                91.22(3)
_cell_angle_beta                 108.34(3)
_cell_angle_gamma                111.03(3)
_cell_formula_units_Z            4
_cell_length_a                   10.437(2)
_cell_length_b                   12.707(3)
_cell_length_c                   12.841(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1491.4(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5723
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.214
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.204
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.204
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.6544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1828
_refine_ls_wR_factor_obs         0.1225
_reflns_number_observed          2219
_reflns_number_total             5409
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005058j.txt
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.6544P] 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^)+(0.0694P)^2^+0.6544P] 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        1491.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204010