Synthesis and structure of tetrathiophene with a chiral 1,1′-binaphthyl kink
Rajca, Andrzej; Wang, Hua; Pawitranon, Visa; Brett, Tom J.; Stezowski, John J.; Chemical Communications  (2001) 1060–; doi:10.1039/b007355p

data_7114884
_publ_section_title
;
 Synthesis and structure of tetrathiophene with a chiral
 1,1&#x2032;-binaphthyl kink
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1060
_journal_paper_doi               10.1039/b007355p
_journal_year                    2001
_chemical_formula_sum            'C68 H70 O2 S4'
_chemical_formula_weight         1047.48
_space_group_IT_number           14
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
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_cell_formula_units_Z            4
_cell_length_a                   12.587(0)
_cell_length_b                   17.684(0)
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_cell_measurement_reflns_used    9475
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_computing_data_collection       MARDC
_computing_data_reduction        MARXDS
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'MARResearch Imaging Plate'
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular needle'
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.497
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_refine_ls_extinction_coef       0.027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                4598
_reflns_number_total             6481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007355p.txt
_cod_data_source_block           ni309
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinic P' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5762.5
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114884