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_7029611
_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         'C72 H78 N4 Si4'
_chemical_formula_sum            'C72 H78 N4 Si4'
_chemical_formula_weight         1111.74
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 87.750(12)
_cell_angle_gamma                65.942(10)
_cell_formula_units_Z            1
_cell_length_a                   10.524(7)
_cell_length_b                   10.624(5)
_cell_length_c                   18.868(9)
_cell_measurement_reflns_used    5084
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.41
_cell_volume                     1885.1(18)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_number            17013
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.79981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.2
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_refine_diff_density_max         0.415
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1165P)^2^+0.7993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                5026
_reflns_number_total             6430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53535e2.cif
_cod_data_source_block           nic5xpr
_cod_depositor_comments
'Adding full bibliography for 7029611--7029615.cif.'
_cod_original_cell_volume        1885.1(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029611