Crystallographic and Spectroscopic Studies of a Host-Guest Complex Consisting of a Novel Zinc Trisporphyrinate and a Chiral Monoamine.
Han, Zhen; Li, Li; Shi, Bo; Fang, Xianshi; Wang, Yong; Hu, Chuanjiang; Inorganic chemistry 55 (2016) 3730–3737; doi:10.1021/acs.inorgchem.5b02295

data_4346890
_publ_section_title
;
 Crystallographic and Spectroscopic Studies of a Host-Guest Complex
 Consisting of a Novel Zinc Trisporphyrinate and a Chiral Monoamine.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3730
_journal_page_last               3737
_journal_paper_doi               10.1021/acs.inorgchem.5b02295
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C167 H124 Cl4 N18 O3 Zn3'
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_cell_length_c                   31.6685(8)
_cell_measurement_reflns_used    12749
_cell_measurement_temperature    223(2)
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_cell_measurement_theta_min      3.8030
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      223(2)
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            'clear light purple'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.70
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_refine_diff_density_max         1.391
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_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
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_refine_ls_number_reflns         28810
_refine_ls_number_restraints     771
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_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                22884
_reflns_number_total             28810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02295_si_002.cif
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_shelx_res_checksum              31859
_shelx_hkl_checksum              80116
_shelx_f_squared_multiplier      1.000