Macroscopic Helical and Cylindrical Morphologies from Achiral 1,3-Diynes
Lindsell, W. Edward; Preston, Peter N.; Seddon, John M.; Rosair, Georgina M.; Woodman, Thomas A. J.; Chemistry of Materials 12 (2000) 1572–1576; doi:10.1021/cm000172v

data_4000007
_publ_section_title
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 Macroscopic Helical and Cylindrical Morphologies from Achiral 1,3-Diynes
;
_journal_coden_ASTM              CMATEX
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1572
_journal_page_last               1576
_journal_paper_doi               10.1021/cm000172v
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'C30 H46 O3 S'
_chemical_formula_weight         486.73
_space_group_IT_number           2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.020(10)
_cell_angle_beta                 93.260(10)
_cell_angle_gamma                97.480(10)
_cell_formula_units_Z            2
_cell_length_a                   5.9730(10)
_cell_length_b                   8.0690(10)
_cell_length_c                   29.524(3)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.956
_cell_measurement_theta_min      9.757
_cell_volume                     1402.1(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
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_diffrn_reflns_limit_h_min       -1
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6446
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Matthews 1968'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.306
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_refine_ls_extinction_coef       ?
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_refine_ls_number_reflns         4917
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_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0619
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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^)+(0.0479P)^2^+0.4511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                3774
_reflns_number_total             4917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm000172v.cif
_cod_data_source_block           3
_cod_depositor_comments
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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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000007