Connecting two phenazines with a four-membered ring: the synthesis, properties and applications of cyclobuta[1,2-b:3,4-b′]diphenazines
Yang, Shuaijun; Chu, Ming; Miao, Qian; Journal of Materials Chemistry C 6 (2018) 3651–; doi:10.1039/C7TC04092J

data_7236946
_publ_section_title
;
 Connecting two phenazines with a four-membered ring: the synthesis,
 properties and applications of cyclobuta[1,2-b:3,4-b&#x2032;]diphenazines
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3651
_journal_paper_doi               10.1039/C7TC04092J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C34 H48 N2 Si2'
_chemical_formula_weight         540.92
_chemical_name_systematic        2,3-bis(triisopropylsilylethynyl)phenazine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-23 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.9788(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6974(5)
_cell_length_b                   38.404(2)
_cell_length_c                   11.9240(8)
_cell_measurement_reflns_used    187
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3460.4(4)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            120925
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.121
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6275
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.353
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1022P)^2^+1.2999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3727
_reflns_number_total             6275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04092j2.cif
_cod_data_source_block           o-TIPS-phenazine
_cod_original_cell_volume        3460.3(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236946
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2014/6
_shelx_res_checksum              71253