5,15-Bis(3,5-di-<i>tert</i>-butylphenyl)-10,20-bis(phenylethynyl)porphyrin
Kim, Hee Jung; Singh, Atul P.; Kim, Hee-Joon; Acta Crystallographica Section E 65 (2009) o3004–o3005; doi:10.1107/S1600536809045954

data_2224225
_publ_section_title
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 5,15-Bis(3,5-di-<i>tert</i>-butylphenyl)-10,20-bis(phenylethynyl)porphyrin
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_journal_coeditor_code           HB5134
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3004
_journal_page_last               o3005
_journal_paper_doi               10.1107/S1600536809045954
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C64 H62 N4'
_chemical_formula_moiety         'C64 H62 N4'
_chemical_formula_structural     'C64 H62 N4'
_chemical_formula_sum            'C64 H62 N4'
_chemical_formula_weight         887.18
_chemical_name_systematic
;
5,15-Bis(3,5-di-<i>tert</i>-butylphenyl)-10,20-bis(phenylethynyl)porphyrin
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.236(4)
_cell_angle_beta                 80.266(4)
_cell_angle_gamma                82.765(4)
_cell_formula_units_Z            1
_cell_length_a                   9.9598(19)
_cell_length_b                   10.496(2)
_cell_length_c                   13.925(3)
_cell_measurement_reflns_used    4136
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      1.96
_cell_volume                     1421.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL  (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_sigmaI/netI    0.1254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6144
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.133
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4136
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.1066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1906P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2819
_refine_ls_wR_factor_ref         0.3146
_reflns_number_gt                2068
_reflns_number_total             4136
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5134.cif
_cod_data_source_block           I
_cod_depositor_comments
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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_enum 1527 2010-12-29 10:47:43Z saulius 

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_database_code               2224225
_cod_database_fobs_code          2224225