Sulfate selective anion recognition by a novel tetra-imidazolium zinc metalloporphyrin receptor
Cormode, David P.; Murray, Sean S.; Cowley, Andrew R.; Beer, Paul D.; Dalton Transactions  (2006) 5135–; doi:10.1039/b609817g

data_7007743
_publ_section_title
;
 Sulfate selective anion recognition by a novel tetra-imidazolium zinc
 metalloporphyrin receptor
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5135
_journal_paper_doi               10.1039/b609817g
_journal_year                    2006
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C57 H41 Cl4 N9 O4 Zn, 1.633( C4 H8 O) '
_chemical_formula_sum            'C63.53 H54.06 Cl4 N9 O5.63 Zn'
_chemical_formula_weight         1240.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             05-28-07
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 92.2254(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3651(2)
_cell_length_b                   27.1137(3)
_cell_length_c                   16.4073(2)
_cell_measurement_reflns_used    6243
_cell_measurement_temperature    150
_cell_measurement_theta_max      68
_cell_measurement_theta_min      5
_cell_volume                     5941.15(13)
_computing_cell_refinement
;
Gemini software 'Crysalis RED' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
Gemini software 'Crysalis CCD' (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
Gemini software 'Crysalis RED' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54248
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27764
_diffrn_reflns_theta_full        58.8
_diffrn_reflns_theta_max         69.245
_diffrn_reflns_theta_min         4.233
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.711
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
scale3 abs (Oxford Diffraction, 2005)
;
_exptl_crystal_colour_lustre     ' lustrous '
_exptl_crystal_colour_primary    ' purple '
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             2565.298
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_thermal_history
;
The material was crystallised at ambient temperature. A suitable crystal
was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
;
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1648
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.022225
_refine_ls_structure_factor_coef F
_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:
25.9 -13.1 22.2
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0947
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0671
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4368
_reflns_number_total             9939
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            b609817g.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C63.53 H54.06 Cl4 N9 O5.63 Zn1 '
_cod_database_code               7007743