The cocrystal 10-(2-methyl-4-phenyl-1<i>H</i>-inden-6-yl)-10<i>H</i>-phenothiazine–10-(2-methyl-7-phenyl-1<i>H</i>-inden-5-yl)-10<i>H</i>-phenothiazine (0.54/0.46)
Nikulin, Mikhail V.; Voskoboynikov, Alexander Z.; Suponitsky, Kyrill Yu.; Acta Crystallographica Section E 64 (2008) o2317–; doi:10.1107/S1600536808036210

data_2220158
_publ_section_title
;The cocrystal
 10-(2-methyl-4-phenyl-1<i>H</i>-inden-6-yl)-10<i>H</i>-phenothiazine--10-(2-methyl-7-phenyl-1<i>H</i>-inden-5-yl)-10<i>H</i>-phenothiazine
 (0.54/0.46)
;
_journal_coeditor_code           FB2115
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2317
_journal_paper_doi               10.1107/S1600536808036210
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '0.535C28 H21 N S, 0.465C28 H21 N S'
_chemical_formula_moiety         '0.535(C28 H21 N S), 0.465(C28 H21 N S)'
_chemical_formula_sum            'C28 H21 N S'
_chemical_formula_weight         403.52
_chemical_name_systematic
'10-(2-methyl-4-phenyl-1<i>H</i>-inden-6-yl)-10<i>H</i>-phenothiazine--10-(2-methyl-7-phenyl-1<i>H</i>-inden-5-yl)-10<i>H</i>-phenothiazine (0.54/0.46)'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.4920(10)
_cell_angle_beta                 64.8070(10)
_cell_angle_gamma                82.9690(10)
_cell_formula_units_Z            4
_cell_length_a                   12.6480(6)
_cell_length_b                   12.6654(6)
_cell_length_c                   14.6970(7)
_cell_measurement_reflns_used    5458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.38
_cell_volume                     2078.61(17)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SMART (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25507
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10999
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.4032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                7713
_reflns_number_total             10999
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2115.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2078.62(17)
_cod_database_code               2220158
_cod_database_fobs_code          2220158