New approaches to the synthesis of strapped porphyrin containing bipyridinium [2]rotaxanes
Raymont, Victoria; Wilson, Hannah; Pfrunder, Michael; McMurtrie, John C.; Mullen, Kathleen M.; New Journal of Chemistry 37 (2013) 893–; doi:10.1039/c2nj40762k

data_7053022
_publ_section_title
;
 New approaches to the synthesis of strapped porphyrin containing
 bipyridinium [2]rotaxanes
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              893
_journal_paper_doi               10.1039/c2nj40762k
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C82 H104 N4 O8 Zn'
_chemical_formula_sum            'C82 H104 N4 O8 Zn'
_chemical_formula_weight         1339.06
_chemical_name_systematic
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?
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_cell_formula_units_Z            4
_cell_length_a                   15.9841(3)
_cell_length_b                   20.5840(5)
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_cell_measurement_temperature    173(2)
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_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
(compiled Nov 29 2007,17:23:28)
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_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
(compiled Nov 29 2007,17:23:28)
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
(compiled Nov 29 2007,17:23:28)
;
_computing_molecular_graphics
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
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_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
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_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            101687
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_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96044
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
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_refine_diff_density_max         1.605
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     21
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_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^)+(0.1098P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                19837
_reflns_number_total             33202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40762k.txt
_cod_data_source_block           5
_cod_original_cell_volume        7180.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053022