π-Conjugation modification of photochromic and redox-active dimethyldihydropyrene by phenyl- and ethynyl-terpyridines and Ru(bis-terpyridine) complexes
Muratsugu, Satoshi; Nishihara, Hiroshi; New J. Chem. 38 (2014) 6114–; doi:10.1039/C4NJ01462F

data_7054473
_publ_section_title
;
 \p-Conjugation modification of photochromic and redox-active
 dimethyldihydropyrene by phenyl- and ethynyl-terpyridines and
 Ru(bis-terpyridine) complexes
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              6114
_journal_paper_doi               10.1039/C4NJ01462F
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C68 H58 N6, 4(C H Cl3)'
_chemical_formula_sum            'C72 H62 Cl12 N6'
_chemical_formula_weight         1436.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-02-06T19:58:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                62.573(4)
_cell_angle_beta                 73.988(6)
_cell_angle_gamma                87.296(7)
_cell_formula_units_Z            1
_cell_length_a                   9.5091(15)
_cell_length_b                   13.741(2)
_cell_length_c                   15.4120(18)
_cell_measurement_reflns_used    4713
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0166
_cell_volume                     1710.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13405
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.803
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+1.1356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                6326
_reflns_number_total             7471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01462f2.cif
_cod_data_source_block           auto
_cod_depositor_comments          'Adding full bibliography for 7054473.cif.'
_cod_database_code               7054473