5,15-Bis(3,5-di-<i>tert</i>-butylphenyl)-10,20-bis(trimethylsilylethynyl)porphyrin
Huuskonen, S.-P. Juhani; Wilson, G. Scott; Anderson, Harry L.; Acta Crystallographica Section C 54 (1998) 662–664; doi:10.1107/S0108270197017162

data_2007210
_publ_section_title
5,15-Bis(3,5-di-<i>tert</i>-butylphenyl)-10,20-bis(trimethylsilylethynyl)porphyrin
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              662
_journal_page_last               664
_journal_paper_doi               10.1107/S0108270197017162
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C58 H70 N4 Si2'
_chemical_formula_sum            'C58 H70 N4 Si2'
_chemical_formula_weight         879.36
_chemical_name_systematic
;
5,15-Bis(3,5-di-tert-butylphenyl)-10,20-bis(trimethylsilylethynyl)porphyrin
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.891(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.436(2)
_cell_length_b                   14.584(4)
_cell_length_c                   14.327(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      42.35
_cell_measurement_theta_min      22.31
_cell_volume                     2713.1(10)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1995)'
_computing_data_reduction        'XCAD-4 (Harms & Wolcaldo, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1993)'
_computing_publication_material  'SHELXL97, PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Enraf-Nonius MACH-3'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11202
_diffrn_reflns_theta_full        74.27
_diffrn_reflns_theta_max         74.27
_diffrn_reflns_theta_min         4.02
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.332
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997)
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    H-atom_treatment:_see_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.5393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .1155
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                4731
_reflns_number_total             5500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1176.cif
_cod_data_source_block           bm1176
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.5393P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.5393P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2713.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007210