The crucial role of self-assembly in nonlinear optical properties of polymeric composites based on crown-substituted ruthenium phthalocyaninate
Yulia G. Gorbunova; Antonina D. Grishina; Alexander G. Martynov; Tatiyana V. Krivenko; Alexandra A. Isakova; Vladimir V. Savel'ev; Sergey E. Nefedov; Evgeny V. Abkhalimov; Anatoly V. Vannikov; Aslan Yu. Tsivadze; Journal of Materials Chemistry C 3 (2015) 6692–6700; doi:10.1039/C5TC00965K

data_7234291
_publ_section_title
;
 The crucial role of self-assembly in nonlinear optical properties of
 polymeric composites based on crown-substituted ruthenium
 phthalocyaninate
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6692
_journal_page_last               6700
_journal_paper_doi               10.1039/C5TC00965K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C78 H86 Cl18 N12 O20 Ru'
_chemical_formula_weight         2250.75
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                96.287(2)
_cell_angle_beta                 104.6120(10)
_cell_angle_gamma                102.610(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3589(11)
_cell_length_b                   14.0410(12)
_cell_length_c                   14.1355(12)
_cell_measurement_temperature    150(2)
_cell_volume                     2280.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.1441
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25204
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.315
_exptl_absorpt_coefficient_mu    0.775
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1148
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         12039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1903
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6336
_reflns_number_total             12039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-6692.cif
_cod_data_source_block           1
_cod_database_code               7234291
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.886
_shelx_res_checksum              88393