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_1515508
_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, 4(F6 P), 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C46 H54 F24 N10 O4 P4'
_chemical_formula_weight         1390.85
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-04-16
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90
_cell_angle_beta                 108.4741(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7324(3)
_cell_length_b                   20.1029(3)
_cell_length_c                   17.8841(3)
_cell_measurement_reflns_used    13520
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     5705.66(17)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.991
_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  0.080
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85501
_diffrn_reflns_theta_full        27.319
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         5.099
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832.000
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8573
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         9323
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.0004303
_refine_ls_shift/su_mean         1.6639410
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.12P)^2^ +21.15P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2248
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2246
_reflns_limit_h_max              20
_reflns_limit_h_min              -22
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5743
_reflns_number_total             13493
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.46
_oxford_diffrn_Wilson_scale      34.21
_oxford_refine_ls_r_factor_ref   0.1162
_oxford_refine_ls_scale          0.17653(19)
_oxford_reflns_number_all        9325
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 017cjs08
_cod_data_source_file            c0sc00511h.txt
_cod_data_source_block           1.DMF.H2O
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5705.67(16)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               1515508