Minimal complementary hydrogen-bonded double helices.
Wang, Hong-Bo; Mudraboyina, Bhanu P.; Li, Jiaxin; Wisner, James A.; Chemical communications (Cambridge, England) 46 (2010) 7343–7345; doi:10.1039/c0cc02475a

data_7105656
_publ_section_title
;
 Minimal complementary hydrogen-bonded double helices.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7343
_journal_page_last               7345
_journal_paper_doi               10.1039/c0cc02475a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C44 H39 Cl3 N6 O6 S3'
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_atom_sites_solution_primary     direct
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_cell_length_b                   12.7756(4)
_cell_length_c                   15.7666(5)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SAINT
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
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_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^)+(0.0450P)^2^+1.4345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1181
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02475A.TXT
_cod_data_source_block           b10039_0m
_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 

 Adding full bibliography for 7105656--7105657.cif.
;
_cod_original_cell_volume        2255.40(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105656