Bis-anthracene fused porphyrins: synthesis, crystal structure, and near-IR absorption.
Davis, Nicola K. S.; Thompson, Amber L.; Anderson, Harry L.; Organic letters 12 (2010) 2124–2127; doi:10.1021/ol100619p

data_1502956
_publ_section_title
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 Bis-anthracene fused porphyrins: synthesis, crystal structure, and
 near-IR absorption.
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_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2124
_journal_page_last               2127
_journal_paper_doi               10.1021/ol100619p
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C112 H100 N4 Ni1 O4'
_chemical_formula_sum            'C112 H100 N4 Ni O4'
_chemical_formula_weight         1624.76
_chemical_melting_point          ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-03-05
_audit_creation_method           CRYSTALS_ver_14.01
_cell_angle_alpha                90
_cell_angle_beta                 112.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.55(6)
_cell_length_b                   25.46(9)
_cell_length_c                   20.00(8)
_cell_measurement_reflns_used    8063
_cell_measurement_temperature    150
_cell_measurement_theta_max      40.2380
_cell_measurement_theta_min      2.6440
_cell_volume                     7299(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_reduction        CrystalStructure
_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      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
scan:
    Number of images: 175
               Slice: -60.0000 - 0.4lf
         Image width: 1.0000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 0.0000
                 XTD: 58.5025
              2theta: 31.0964
scan:
    Number of images: 120
               Slice: -60.0000 - 0.4lf
         Image width: 1.0000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 0.0000
                 XTD: 58.5426
              2theta: 30.5633
scan:
    Number of images: 120
               Slice: -60.0000 - 0.4lf
         Image width: 1.0000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 120.0000
                 XTD: 58.5426
              2theta: 30.5633
scan:
    Number of images: 120
               Slice: -60.0000 - 0.4lf
         Image width: 1.0000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 240.0000
                 XTD: 58.5426
              2theta: 30.5633

;
_diffrn_measurement_device       area
_diffrn_measurement_device_details
;
CrystalLogic Kappa (3 circle)
;
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.459
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13058
_diffrn_reflns_theta_full        20.014
_diffrn_reflns_theta_max         20.422
_diffrn_reflns_theta_min         1.071
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            metallic_dark_green
_exptl_crystal_density_diffrn    0.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.001
_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         0.43
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9617
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     3616
_refine_ls_R_factor_all          0.2626
_refine_ls_R_factor_gt           0.1399
_refine_ls_shift/su_max          0.0014718
_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: 
 0.228 -1.92 -1.10 -1.25 -0.498 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2711
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1283
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              22
_reflns_limit_k_min              -25
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3018
_reflns_number_total             13058
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.33
_oxford_diffrn_Wilson_scale      168.88
_oxford_refine_ls_r_factor_ref   0.1399
_oxford_refine_ls_scale          0.1229(3)
_oxford_reflns_number_all        12965
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title DIA0050
_cod_data_source_file            ol100619p_si_001.cif
_cod_data_source_block           Ni-1b
_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 1715 2011-07-08 13:25:40Z 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 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        7300(50)
_cod_original_sg_symbol_Hall     '-P 2yb'
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C112 H100 N4 Ni1 O4'
_cod_database_code               1502956