Construction of a supramolecule comprising [2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II) and (5,10,15,20-tetraphenylporphyrinato)zinc(II)
Makino, Masatomo; Matsubayashi, Kazuhiko; Kodama-Oda, Yukiko; Imawaka, Naoto; Mizuno, Nobuhiro; Kumasaka, Takashi; Yoshino, Katsumi; IUCrData 3 (2018) x181741–; doi:10.1107/S2414314618017418

data_1550362
_publ_section_title
;
 Construction of a supramolecule comprising
 [2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II)
 and (5,10,15,20-tetraphenylporphyrinato)zinc(II)
;
_journal_coeditor_code           WM4090
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x181741
_journal_paper_doi               10.1107/S2414314618017418
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac
'[Zn (C96 H80 N8 O8)] [Zn (C44 H28 N4)]2, 4C H Cl3'
_chemical_formula_moiety
'C96 H80 N8 O8 Zn, 2(C44 H28 N4 Zn), 4(C H Cl3)'
_chemical_formula_sum            'C188 H140 Cl12 N16 O8 Zn3'
_chemical_formula_weight         3372.66
_chemical_name_systematic
;[2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II)
bis[(5,10,15,20-tetraphenylporphyrinato)zinc(II)] chloroform tetrasolvate
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.414(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.216(4)
_cell_length_b                   21.275(2)
_cell_length_c                   20.8210(17)
_cell_measurement_reflns_used    54508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.369
_cell_measurement_theta_min      2.059
_cell_volume                     8088(2)
_computing_cell_refinement
;
<i>XDS</i> (Kabsch, 2010)
;
_computing_data_collection
;
<i>BSS</i> (Ueno <i>et al.</i>,  2005)
;
_computing_data_reduction
;
<i>XDS</i> (Kabsch, 2010)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SPring-8 BL26B1 CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61759
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.059
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             3476
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
TITL c02       P 1 21/n 1   R = 0.04
CELL   20.2160   21.2750   20.8210     90.00    115.41     90.00
SPGR P21/n
C101 0.921 0.923 0.425 !      26.69 eA-3
C102 0.505 0.675 0.013 !      22.47 eA-3
C103 0.048 0.054 0.436 !      18.96 eA-3
C104 0.986 0.901 0.521 !       6.16 eA-3
C105 0.090 0.092 0.448 !       3.55 eA-3
C106 0.543 0.356 0.003 !       1.79 eA-3
C107 0.595 0.273-0.001 !       1.70 eA-3
C108 0.498 0.529 0.017 !       1.66 eA-3
C109 0.467 0.546 0.967 !       1.59 eA-3
Q110 0.503 0.366 0.013 !       1.58 eA-3
C111 0.438 0.562 0.017 !       1.52 eA-3
C112 0.965 0.893 0.459 !       1.47 eA-3
C113 0.465 0.612 0.947 !       1.47 eA-3
C114 0.995 0.911 0.568 !       1.15 eA-3
Q115 0.938 0.878 0.440 !       1.09 eA-3
C116 0.427 0.628 0.000 !       1.07 eA-3
Q117 0.456 0.561 0.126 !       1.02 eA-3
Q118 0.548 0.703 0.061 !       1.00 eA-3
Q119 0.981 0.175 0.420 !       0.99 eA-3
Q120 0.999 0.219 0.467 !       0.96 eA-3
Q121 0.595 0.469 0.110 !       0.96 eA-3
Q122 0.462 0.599 0.908 !       0.96 eA-3
Q123 0.486 0.298 0.940 !       0.95 eA-3
Q124 0.388 0.549 0.876 !       0.95 eA-3
Q125 0.008 0.835 0.469 !       0.93 eA-3
Q126 0.958 0.205 0.477 !       0.85 eA-3
Q127 0.926 0.964 0.594 !       0.83 eA-3
Q128 0.569 0.420 0.125 !       0.82 eA-3
Q129 0.431 0.580 0.875 !       0.82 eA-3
Q130 0.875 0.907 0.374 !       0.81 eA-3
Q131 0.026 0.073 0.575 !       0.81 eA-3
Q132 0.109 0.071 0.641 !       0.73 eA-3
C133 0.011 0.923 0.611 !       0.73 eA-3
C134 0.588 0.466 0.959 !       0.73 eA-3
C135 0.448 0.555 0.890 !       0.62 eA-3
Q136 0.027 0.559 0.219 !       0.60 eA-3
Q137 0.642 0.577 0.704 !       0.55 eA-3
Q138 0.640 0.577 0.969 !       0.52 eA-3
;
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.696
_refine_ls_extinction_coef       0.00138(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         16900
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+10.9858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                15721
_reflns_number_total             16900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4090sup1.cif
_cod_data_source_block           I
_cod_database_code               1550362
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.844
_cod_database_fobs_code 1550362