Porphyrins with a carbosilane dendrimer periphery as synthetic components for supramolecular self-assembly.
Ishtaiwi, Zakariyya; Rüffer, Tobias; Klaib, Sami; Buschbeck, Roy; Walfort, Bernhard; Lang, Heinrich; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7868–7888; doi:10.1039/c3dt53535e

data_7029612
_publ_section_title
;
 Porphyrins with a carbosilane dendrimer periphery as synthetic components
 for supramolecular self-assembly.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7868
_journal_page_last               7888
_journal_paper_doi               10.1039/c3dt53535e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C64 H68 N4 Si4 Zn'
_chemical_formula_sum            'C64 H68 N4 Si4 Zn'
_chemical_formula_weight         1070.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6235(7)
_cell_length_b                   17.6235(7)
_cell_length_c                   19.6718(15)
_cell_measurement_reflns_used    9391
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.16
_cell_volume                     6109.8(6)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart ccd 1k'
_diffrn_measurement_method       '\w scans'
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46414
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.74432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.424(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         10659
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                6584
_reflns_number_total             10659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53535e2.cif
_cod_data_source_block           nic1xpr
_cod_depositor_comments
'Adding full bibliography for 7029611--7029615.cif.'
_cod_original_sg_symbol_H-M      P4(3)
_cod_database_code               7029612