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_7017020
_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_formula_moiety         'C60 H71 F2 N4 Zn1'
_chemical_formula_sum            'C60 H71 F2 N4 Zn'
_chemical_formula_weight         951.63
_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             10-02-19
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                95.7726(10)
_cell_angle_beta                 100.8123(11)
_cell_angle_gamma                96.9559(12)
_cell_formula_units_Z            1
_cell_length_a                   5.71690(10)
_cell_length_b                   14.8893(3)
_cell_length_c                   15.0975(4)
_cell_measurement_reflns_used    10573
_cell_measurement_temperature    180
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1242.94(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13167
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.410
_diffrn_reflns_theta_min         2.937
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       plate
_exptl_crystal_F_000             507
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.22
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0860
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.014524
_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:
2.85 1.42 1.97
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1160
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1026
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4463
_reflns_number_total             5607
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.872(3)
_cod_data_source_file            c1dt10880h.txt
_cod_data_source_block           js0512
_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 H71 F2 N4 Zn1'
_cod_database_code               7017020