A porphyrin fused to four anthracenes.
Davis, Nicola K. S.; Thompson, Amber L.; Anderson, Harry L.; Journal of the American Chemical Society 133 (2011) 30–31; doi:10.1021/ja109671f

data_4101611
_publ_section_title
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 A porphyrin fused to four anthracenes.
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_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              30
_journal_page_last               31
_journal_paper_doi               10.1021/ja109671f
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         '2(C148 H108 N4 Ni O8), 7(C6 H6)'
_chemical_formula_sum            'C338 H258 N8 Ni2 O16'
_chemical_formula_weight         4805.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-10-22
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                90
_cell_angle_beta                 90.629(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.730(7)
_cell_length_b                   51.137(15)
_cell_length_c                   23.859(8)
_cell_measurement_reflns_used    19791
_cell_measurement_temperature    150
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      1.2
_cell_volume                     28951(15)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details
;
scan:
    Number of images: 320
               Slice: -60.0000 - 100.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 0.0000
                 XTD: 79.2738
              2theta: 10.3679
scan:
    Number of images: 240
               Slice: -60.0000 - 60.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 0.0000
                 XTD: 79.2738
              2theta: 10.3679
scan:
    Number of images: 240
               Slice: -60.0000 - 60.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 120.0000
                 XTD: 79.2738
              2theta: 10.3679
scan:
    Number of images: 240
               Slice: -60.0000 - 60.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 240.0000
                 XTD: 79.2738
              2theta: 10.3679

;
_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.008415
_diffrn_orient_matrix_UB_12      -0.013412
_diffrn_orient_matrix_UB_13      0.039055
_diffrn_orient_matrix_UB_21      -0.003177
_diffrn_orient_matrix_UB_22      0.018449
_diffrn_orient_matrix_UB_23      0.005651
_diffrn_orient_matrix_UB_31      -0.040593
_diffrn_orient_matrix_UB_32      -0.004038
_diffrn_orient_matrix_UB_33      -0.009636
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42137
_diffrn_reflns_theta_full        16.901
_diffrn_reflns_theta_max         19.652
_diffrn_reflns_theta_min         1.229
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            metallic_dark_green
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             10104
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_platon_squeeze_details
; 
The discrete Fourier transform of the void region were treated as 
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0382
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3277
_refine_ls_number_reflns         24476
_refine_ls_number_restraints     8305
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.0019048
_refine_ls_shift/su_mean         0.0000311
_refine_ls_structure_factor_coef Fsqd
_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: 
 47.2 73.3 34.1 7.67 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2979
_refine_ls_wR_factor_gt          0.2550
_refine_ls_wR_factor_ref         0.2978
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              49
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                14293
_reflns_number_total             24483
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   6.81
_oxford_diffrn_Wilson_scale      243.11
_oxford_refine_ls_r_factor_ref   0.1292
_oxford_refine_ls_scale          0.075333(17)
_oxford_reflns_number_all        24477
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title DIA0111
_cod_data_source_file            ja109671f_si_002.cif
_cod_data_source_block           Ni-1
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4101611