Hybrid orbital deformation (HOD) effect and spectral red-shift property of nonplanar porphyrin.
Zhou, Zaichun; Cao, Chenzhong; Liu, Qiuhua; Jiang, Rongqing; Organic letters 12 (2010) 1780–1783; doi:10.1021/ol100434w

data_1502920
_publ_section_title
;
 Hybrid orbital deformation (HOD) effect and spectral red-shift property
 of nonplanar porphyrin.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1780
_journal_page_last               1783
_journal_paper_doi               10.1021/ol100434w
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C53.5 H45.5 N6.5 O7.5 Zn'
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 112.399(14)
_cell_angle_gamma                103.261(10)
_cell_formula_units_Z            2
_cell_length_a                   13.341(4)
_cell_length_b                   14.609(5)
_cell_length_c                   16.419(9)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.52
_cell_volume                     2655(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.8436
_exptl_absorpt_correction_T_min  0.7818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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;
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                7260
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_cod_data_source_file            ol100434w_si_001.cif
_cod_data_source_block           zzc2_0m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2655.2(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C53.50 H45.50 N6.50 O7.50 Zn'
_cod_database_code               1502920