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_7117471
_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
'C38 H24 N2 S2, 2(C16 Al F36 O4), 1.554(C H2 Cl2)'
_chemical_formula_sum            'C71.56 H27.11 Al2 Cl3.11 F72 N2 O8 S2'
_chemical_formula_weight         2639.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.3620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4150(7)
_cell_length_b                   15.3696(11)
_cell_length_c                   28.611(2)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.36
_cell_volume                     4572.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX DUO'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            40420
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2587
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         10370
_refine_ls_number_restraints     2493
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+4.4198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                8150
_reflns_number_total             10370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03573b2.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7117471