Bis(phenothiazine)arene diradicaloids: isolation, characterization and crystal structures
Xingyong Wang; Zaichao Zhang; You Song; Yuanting Su; Xinping Wang; Chem.Commun. 51 (2015) 11822–; doi:10.1039/C5cc03573B

data_7117470
_publ_section_title
;
 Bis(phenothiazine)arene diradicaloids: isolation, characterization and
 crystal structures
;
_journal_name_full               Chem.Commun.
_journal_page_first              11822
_journal_paper_doi               10.1039/C5cc03573B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'2(C16 Al F36 O4), C36 H24 N2 S2, 1.80(C H2 Cl2)'
_chemical_formula_sum            'C69.8 H27.6 Al2 Cl3.61 F72 N2 O8 S2'
_chemical_formula_weight         2636.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.113(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.604(3)
_cell_length_b                   20.135(5)
_cell_length_c                   16.634(4)
_cell_measurement_reflns_used    7400
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.23
_cell_volume                     4549.6(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1023
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39754
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_correction_T_min  0.8863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             2583
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.405
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         10470
_refine_ls_number_restraints     2673
_refine_ls_restrained_S_all      1.445
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2636
_refine_ls_wR_factor_ref         0.2887
_reflns_number_gt                5711
_reflns_number_total             10470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03573b2.cif
_cod_data_source_block           1a
_cod_original_cell_volume        4549.7(19)
_cod_original_sg_symbol_Hall     '-P 2yn  '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_original_formula_sum        'C69.80 H27.60 Al2 Cl3.61 F72 N2 O8 S2'
_cod_database_code               7117470