A dual-functional tetrakis-imidazolium macrocycle for supramolecular assembly
Serpell, Christopher J.; Cookson, James; Thompson, Amber L.; Beer, Paul D.; Chemical Science 2 (2011) 494–; doi:10.1039/c0sc00511h

data_1515511
_publ_section_title
;
 A dual-functional tetrakis-imidazolium macrocycle for supramolecular
 assembly
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              494
_journal_paper_doi               10.1039/c0sc00511h
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety
'C40 H36 N8, C4.40 H10.28 N1.47 O1.47, 4(H2 O), 4(Cl)'
_chemical_formula_sum            'C44.4 H54.28 Cl4 N9.47 O5.47'
_chemical_formula_weight         949.96
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2c'
_symmetry_space_group_name_H-M   'P c m b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-05-04
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.19200(10)
_cell_length_b                   20.0159(3)
_cell_length_c                   24.1601(4)
_cell_measurement_reflns_used    6061
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     4928.71(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CRYSTALMAKER (CrystalMaker,2005)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44344
_diffrn_reflns_theta_full        26.908
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_min         5.095
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1994.891
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9493
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5736
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.004909
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.13P)^2^ + 5.67P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2127
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2127
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                3825
_reflns_number_total             5738
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.29
_oxford_diffrn_Wilson_scale      29.64
_oxford_refine_ls_r_factor_ref   0.1013
_oxford_refine_ls_scale          0.194
_oxford_reflns_number_all        5736
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 007CJS08
_cod_data_source_file            c0sc00511h.txt
_cod_data_source_block           1.Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P c m b '
_cod_original_formula_sum        'C44.40 H54.28 Cl4 N9.47 O5.47'
_cod_database_code               1515511