<i>meso</i>-(3,5-Di-<i>tert</i>-butylphenyl)-2,2'-dipyrromethane
Lin, K.-J.; Wu, J.-Y.; Chen, C.-T.; Acta Crystallographica Section C 52 (1996) 3114–3116; doi:10.1107/S0108270196010542

data_2005788
_publ_contact_author
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Kuan-Jiuh Lin, Jing-Yi Wu,  and Chin-Ti Chen*
Institute of Chemistry, Academia Sinica, Taipei, Taiwan, R.O.C.
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_publ_section_title
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 <i>meso</i>-(3,5-Di-<i>tert</i>-butylphenyl)-2,2'-dipyrromethane
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3114
_journal_page_last               3116
_journal_paper_doi               10.1107/S0108270196010542
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C23 H30 N2'
_chemical_formula_weight         334.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 99.72(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.529(2)
_cell_length_b                   10.9805(14)
_cell_length_c                   18.362(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.18
_cell_measurement_theta_min      6.56
_cell_volume                     2092.4(7)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL93  (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2884
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, (1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       chunk
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.211
_refine_ls_extinction_coef       0.0025(19)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.921
_refine_ls_goodness_of_fit_obs   0.999
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_restrained_S_obs      0.999
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         -0.205
_refine_ls_shift/esd_mean        0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1150P)^2^+0.7322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1495
_refine_ls_wR_factor_obs         0.1304
_reflns_number_observed          1840
_reflns_number_total             2710
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            kh1109.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1150P)^2^+0.7322P] 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^)+(0.1150P)^2^+0.7322P] 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        2092.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005788