Halogen- and hydrogen-bonding triazole-functionalised porphyrin-based receptors for anion recognition.
Gilday, Lydia C.; White, Nicholas G.; Beer, Paul D.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15766–15773; doi:10.1039/c3dt52093e

data_7023779
_publ_section_title
;
 Halogen- and hydrogen-bonding triazole-functionalised porphyrin-based
 receptors for anion recognition.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15766
_journal_page_last               15773
_journal_paper_doi               10.1039/c3dt52093e
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C100 H90 I4 N20 O5 Zn, 2(C4 H8 O)'
_chemical_formula_sum            'C108 H106 I4 N20 O7 Zn'
_chemical_formula_weight         2369.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                84.171(4)
_cell_angle_beta                 83.870(4)
_cell_angle_gamma                81.378(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1168(5)
_cell_length_b                   15.8537(7)
_cell_length_c                   31.3514(14)
_cell_measurement_reflns_used    11473
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      75.9656
_cell_measurement_theta_min      3.0525
_cell_volume                     5411.2(4)
_computing_cell_refinement       'CrysAlis Pro, (Oxford Diffraction, 2011)'
_computing_data_collection       'CrysAlis Pro, (Oxford Diffraction, 2011)'
_computing_data_reduction        'CrysAlis Pro, (Oxford Diffraction, 2011)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61669
_diffrn_reflns_theta_full        73.866
_diffrn_reflns_theta_max         76.151
_diffrn_reflns_theta_min         3.055
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.775
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.74760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.24
_refine_diff_density_min         -3.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         20438
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.0015653
_refine_ls_shift/su_mean         0.0000183
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.308E+04 0.505E+04 0.312E+04 0.132E+04 314. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1773
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1773
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                14968
_reflns_number_total             22322
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.18
_oxford_diffrn_Wilson_scale      0.26
_oxford_refine_ls_r_factor_ref   0.0834
_oxford_refine_ls_scale          2.036(9)
_oxford_reflns_number_all        20438
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c3dt52093e.txt
_cod_data_source_block           Iodotriazole_host_5
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7023779