[48]Dodecaphyrin-(1.0.1.0.1.0.1.0.1.0.1.0) and [64]Hexadecaphyrin-(1.0.1.0.1.0.1.0.1.0.1.0.1.0.1.0): The Largest Cyclopolypyrroles
Jun-ichiro Setsune; Yasuyuki Katakami; Noriko Iizuna; Journal of the American Chemical Society 121 (1999) 8957–8958; doi:10.1021/ja991669c

data_4116548
_publ_section_title
;
 [48]Dodecaphyrin-(1.0.1.0.1.0.1.0.1.0.1.0) and
 [64]Hexadecaphyrin-(1.0.1.0.1.0.1.0.1.0.1.0.1.0.1.0): The Largest
 Cyclopolypyrroles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8957
_journal_page_last               8958
_journal_paper_doi               10.1021/ja991669c
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C144 H156 Cl12 N12 O2'
_chemical_formula_weight         2512.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Jun  7 13:39:54 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 94.74(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.037(5)
_cell_length_b                   24.020(6)
_cell_length_c                   17.810(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    299.2
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      10.1
_cell_volume                     6837(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      299.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05389
_diffrn_orient_matrix_UB_12      0.02060
_diffrn_orient_matrix_UB_13      0.01048
_diffrn_orient_matrix_UB_21      0.02568
_diffrn_orient_matrix_UB_22      -0.02264
_diffrn_orient_matrix_UB_23      -0.03919
_diffrn_orient_matrix_UB_31      -0.01875
_diffrn_orient_matrix_UB_32      0.02822
_diffrn_orient_matrix_UB_33      -0.03909
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.157
_diffrn_reflns_av_sigmaI/netI    0.257
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13736
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2648.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.193
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     766
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0870
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00005|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0640
_reflns_number_observed          3916
_reflns_number_total             13177
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            ja991669c.cif
_cod_data_source_block           C144H156Cl12N12O2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00005|Fo|^2^]' 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) + 0.00005|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C144 H156 Cl12 N12 O2 '
_cod_database_code               4116548