Synthesis of poly(para-phenylenevinylene) rotaxanes by aqueous Suzuki coupling.
Terao, Jun; Tang, Andrew; Michels, Jasper J; Krivokapic, Alexander; Anderson, Harry L; Chemical communications (Cambridge, England)  (2004) 56–57; doi:10.1039/b311762f

data_7102402
_publ_section_title
;
 Synthesis of poly(para-phenylenevinylene) rotaxanes by aqueous Suzuki
 coupling.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              56
_journal_page_last               57
_journal_paper_doi               10.1039/b311762f
_journal_year                    2004
_chemical_absolute_configuration unk
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C62 H78 O38, 12(H2 O) '
_chemical_formula_sum            'C62 H102 O50'
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_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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
_audit_creation_date             03-03-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                65.1372(7)
_cell_angle_beta                 70.6427(7)
_cell_angle_gamma                66.0815(7)
_cell_formula_units_Z            2
_cell_length_a                   13.8627(3)
_cell_length_b                   17.1623(3)
_cell_length_c                   20.0027(4)
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_cell_measurement_temperature    150
_cell_measurement_theta_max      27
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_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
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CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
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_computing_structure_solution
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USER DEFINED STRUCTURE SOLUTION
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29735
_diffrn_reflns_theta_full        24.205
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.439
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.98
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_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' yellow '
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_exptl_crystal_description       ' plate '
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_refine_ls_extinction_method     None
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_refine_ls_number_restraints     85
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_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.040526
_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:
2.23 1.34 1.38
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1387
_refine_ls_wR_factor_gt          0.1090
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_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              22
_reflns_limit_k_min              -19
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                11654
_reflns_number_total             17278
_reflns_threshold_expression     I>2.50u(I)
_cod_data_source_file            b311762f.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 '
_cod_original_formula_sum        ' C62 H102 O50 '
_cod_database_code               7102402