Triazole- and triazolium-containing porphyrin-cages for optical anion sensing.
Gilday, Lydia C.; White, Nicholas G.; Beer, Paul D.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7092–7097; doi:10.1039/c2dt30124e

data_7019263
_publ_section_title
;
 Triazole- and triazolium-containing porphyrin-cages for optical anion
 sensing.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7092
_journal_page_last               7097
_journal_paper_doi               10.1039/c2dt30124e
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C73 H52 N16 O9 Zn, 4(C3 H6 O)'
_chemical_formula_sum            'C85 H76 N16 O13 Zn'
_chemical_formula_weight         1595.02
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 99.6681(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7594(2)
_cell_length_b                   19.6725(2)
_cell_length_c                   26.8029(3)
_cell_measurement_reflns_used    22816
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      3
_cell_volume                     7671.81(16)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56994
_diffrn_reflns_theta_full        75.391
_diffrn_reflns_theta_max         76.929
_diffrn_reflns_theta_min         3.345
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.59304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0464
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         13286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0015985
_refine_ls_shift/su_mean         0.0000287
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.06P)^2^ +20.16P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1612
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1612
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                11544
_reflns_number_total             16008
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.83
_oxford_diffrn_Wilson_scale      0.20
_oxford_refine_ls_r_factor_ref   0.0639
_oxford_refine_ls_scale          1.943(11)
_oxford_reflns_number_all        13286
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c2dt30124e.txt
_cod_data_source_block           COMPOUNDNAME
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7019263
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 4,X'S) H ( 41,X'S) H ( 43,X'S) H ( 42,X'S)
RIDE C ( 5,X'S) H ( 52,X'S) H ( 51,X'S) H ( 53,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 17,X'S) H ( 171,X'S)
RIDE C ( 20,X'S) H ( 201,X'S)
RIDE C ( 22,X'S) H ( 221,X'S)
RIDE C ( 23,X'S) H ( 231,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 252,X'S) H ( 251,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 31,X'S) H ( 311,X'S) H ( 312,X'S)
RIDE C ( 37,X'S) H ( 371,X'S)
RIDE C ( 40,X'S) H ( 401,X'S)
RIDE C ( 43,X'S) H ( 431,X'S) H ( 432,X'S)
RIDE C ( 48,X'S) H ( 481,X'S)
RIDE C ( 49,X'S) H ( 492,X'S) H ( 491,X'S)
RIDE C ( 51,X'S) H ( 511,X'S)
RIDE C ( 52,X'S) H ( 521,X'S)
RIDE C ( 53,X'S) H ( 531,X'S)
RIDE C ( 55,X'S) H ( 551,X'S)
RIDE C ( 58,X'S) H ( 581,X'S)
RIDE C ( 59,X'S) H ( 591,X'S)
RIDE C ( 63,X'S) H ( 631,X'S)
RIDE C ( 64,X'S) H ( 641,X'S)
RIDE C ( 68,X'S) H ( 681,X'S) H ( 682,X'S)
RIDE C ( 73,X'S) H ( 731,X'S)
RIDE C ( 74,X'S) H ( 742,X'S) H ( 741,X'S)
RIDE C ( 76,X'S) H ( 761,X'S)
RIDE C ( 77,X'S) H ( 771,X'S)
RIDE C ( 78,X'S) H ( 781,X'S)
RIDE C ( 80,X'S) H ( 801,X'S)
RIDE C ( 84,X'S) H ( 842,X'S) H ( 841,X'S)
RIDE C ( 89,X'S) H ( 891,X'S)
RIDE C ( 90,X'S) H ( 901,X'S) H ( 902,X'S)
RIDE C ( 92,X'S) H ( 921,X'S)
RIDE C ( 94,X'S) H ( 941,X'S)
RIDE C ( 95,X'S) H ( 951,X'S)
RIDE C ( 96,X'S) H ( 961,X'S)
RIDE C ( 98,X'S) H ( 981,X'S)
RIDE C ( 99,X'S) H ( 991,X'S)
RIDE C ( 102,X'S) H (1023,X'S) H (1021,X'S) H (1022,X'S)
RIDE C ( 103,X'S) H (1031,X'S) H (1032,X'S) H (1033,X'S)
RIDE C ( 106,X'S) H (1063,X'S) H (1061,X'S) H (1062,X'S)
RIDE C ( 107,X'S) H (1071,X'S) H (1073,X'S) H (1072,X'S)
RIDE C ( 110,X'S) H (1102,X'S) H (1101,X'S) H (1103,X'S)
RIDE C ( 111,X'S) H (1113,X'S) H (1111,X'S) H (1112,X'S)
RIDE C ( 114,X'S) H (1141,X'S) H (1143,X'S) H (1142,X'S)
RIDE C ( 115,X'S) H (1152,X'S) H (1151,X'S) H (1153,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;