Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru; Organic & biomolecular chemistry 3 (2005) 448–453; doi:10.1039/b413082k

data_7150015
_publ_section_title
;
 Extremely large cavity assembled by self-interlocking of distorted
 biconcave porphyrins.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              448
_journal_page_last               453
_journal_paper_doi               10.1039/b413082k
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C108 H62 N4, 12(C6 H6)'
_chemical_formula_sum            'C180 H134 N4'
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_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
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_symmetry_space_group_name_Hall  '-I 4ad'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   19.390(1)
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_cell_length_c                   36.077(2)
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_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
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_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Ka'
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_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            55742
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9805
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.40
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7742
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                4343
_reflns_number_total             7742
_reflns_threshold_expression     F^2^>2.0s(F^2^)
_cod_data_source_file            b413082k.txt
_cod_data_source_block           12-12PhH
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
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'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        13564(1)
_cod_original_sg_symbol_Hall     '-I 4ad '
_cod_original_sg_symbol_H-M      'I 41/a '
_cod_original_formula_sum        'C180 H134 N4 '
_cod_database_code               7150015