Non-Sinusoidal Structure of the 1:1 Complex of Phenothiazine and 7,7,8,8-Tetracyanoquinodimethane
Toupet, L.; Karl, N.; Acta Crystallographica Section C 51 (1995) 249–251; doi:10.1107/S0108270194008061

data_2010491
_publ_section_title
;
 Non-Sinusoidal Structure of the 1:1 Complex of Phenothiazine and
 7,7,8,8-Tetracyanoquinodimethane
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              249
_journal_page_last               251
_journal_paper_doi               10.1107/S0108270194008061
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H9 N1 S1,C12 H4 N4'
_chemical_formula_sum            'C24 H13 N5 S'
_chemical_formula_weight         403.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                91.99(5)
_cell_angle_beta                 103.15(5)
_cell_angle_gamma                90.52(4)
_cell_formula_units_Z            2
_cell_length_a                   7.066(3)
_cell_length_b                   10.657(6)
_cell_length_c                   13.046(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      7
_cell_volume                     955.9(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3663
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.82
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
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_exptl_crystal_description       prism
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_refine_diff_density_max         0.80
_refine_diff_density_min         0.05
_refine_ls_goodness_of_fit_obs   0.81
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2040
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(I) + (0.04F~o~^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2040
_reflns_number_total             2040
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1062.cif
_cod_data_source_block           pa1062_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(I) +
(0.04F~o~^2^)^2^]^1/2^' 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^(I) + (0.04F~o~^2^)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        956.0(10)
_cod_original_formula_sum        'C24 H13 N5 S1'
_cod_database_code               2010491