A macrocyclic receptor containing two viologen species connected by conjugated terphenyl groups.
Chen, Long; Lim, Kate J. C.; Babra, Tahkur S.; Taylor, James O.; PiŽl, Martin; Evans, Robert; Chippindale, Ann M.; Hartl, František; Colquhoun, Howard M.; Greenland, Barnaby W.; Organic & biomolecular chemistry 16 (2018) 5006–5015; doi:10.1039/c8ob00919h

data_7156290
_publ_section_title
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 A macrocyclic receptor containing two viologen species connected by
 conjugated terphenyl groups.
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_journal_issue                   27
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5006
_journal_page_last               5015
_journal_paper_doi               10.1039/c8ob00919h
_journal_volume                  16
_journal_year                    2018
_chemical_formula_moiety         'C56 H40 N4, 4(F6 P) [+ solvent] '
_chemical_formula_sum            'C56 H40 F24 N4 P4'
_chemical_formula_weight         1348.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 100.0865(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1176(3)
_cell_length_b                   22.1778(4)
_cell_length_c                   11.2310(2)
_cell_measurement_reflns_used    6661
_cell_measurement_temperature    150
_cell_measurement_theta_max      71
_cell_measurement_theta_min      9
_cell_volume                     3462.05(12)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6661
_diffrn_reflns_theta_full        69.817
_diffrn_reflns_theta_max         71.242
_diffrn_reflns_theta_min         3.753
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.045
_platon_squeeze_details
;
;
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9403
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.0002634
_refine_ls_shift/su_mean         0.0000196
_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: 
 27.2 27.9 24.9 9.28 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0895
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0830
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                5355
_reflns_number_total             6661
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0728
_oxford_refine_ls_scale          2.688(8)
_oxford_reflns_number_all        6635
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c8ob00919h2.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7156290.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7156290
_iucr_refine_instruction_details_constraints
;
FULL P(1, X'S, U'S) UNTIL C(44) 
END                                                                             
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_iucr_refine_instruction_details_restraints
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DIST 1.1, 0.01 = N(45) TO C(460) 
CONT N(45) TO C(461) 
DIST 1.54, 0.01 = C(460) TO C(70) 
CONT C(461) TO C(71), C(1) TO C(2), C(3) TO C(4) 
DIST 1.39, 0.01 = O(1) TO C(1), O(1) TO C(3) 
END                                                                             
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