Complexes of aryl-substituted porphyrins and naphthalenediimide (NDI): investigations by synchrotron X-ray diffraction and NMR spectroscopy.
Tong, Lok H.; Pengo, Paolo; Clegg, William; Lowe, John P.; Raithby, Paul R.; Sanders, Jeremy K. M.; Pascu, Sofia I.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10833–10842; doi:10.1039/c1dt10880h

data_7017013
_publ_section_title
;
 Complexes of aryl-substituted porphyrins and naphthalenediimide (NDI):
 investigations by synchrotron X-ray diffraction and NMR spectroscopy.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10833
_journal_page_last               10842
_journal_paper_doi               10.1039/c1dt10880h
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C60 H66 F10 N4 Zn1 '
_chemical_formula_sum            'C60 H66 F10 N4 Zn'
_chemical_formula_weight         1098.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-10-14
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                106.0538(10)
_cell_angle_beta                 95.4992(10)
_cell_angle_gamma                105.8473(15)
_cell_formula_units_Z            1
_cell_length_a                   8.1034(2)
_cell_length_b                   13.3167(3)
_cell_length_c                   13.5586(4)
_cell_measurement_reflns_used    8366
_cell_measurement_temperature    180
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     1329.18(6)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
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_computing_data_reduction
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Denzo/Scalepack (Otwinowski & Minor, 1996)
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_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
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CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10193
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         4.638
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.96
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2213
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.014812
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.37 0.707 0.981
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0596
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0544
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3977
_reflns_number_total             4812
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            c1dt10880h.txt
_cod_data_source_block           js0413
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C60 H66 F10 N4 Zn1 '
_cod_database_code               7017013