Two strained hexahelicenophanes
Meier, Herbert; Schwertel, Manfred; Schollmeyer, Dieter; Acta Crystallographica Section C 56 (2000) 684–686; doi:10.1107/S0108270100003140

data_2011013
_publ_section_title
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 Two strained hexahelicenophanes
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              684
_journal_page_last               686
_journal_paper_doi               10.1107/S0108270100003140
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C34 H30 O2'
_chemical_formula_weight         470.58
_chemical_melting_point          243
_chemical_name_systematic
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4,13-(1,8 octandioxy)-hexahelicen
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1447(4)
_cell_length_b                   12.3799(3)
_cell_length_c                   10.8228(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      74
_cell_measurement_theta_min      66
_cell_volume                     2431.12(10)
_computing_cell_refinement       CAD4-Software
_computing_data_collection       'CAD4-Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CORINC  (Dr\"ager, 1971)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'CAD4 Enraf Nonius'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0178
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4962
_diffrn_reflns_theta_full        74.97
_diffrn_reflns_theta_max         74.97
_diffrn_reflns_theta_min         4.32
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .606
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .41
_exptl_crystal_size_min          .32
_refine_diff_density_max         .340
_refine_diff_density_min         -.177
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.1(3)
_refine_ls_extinction_coef       .0050(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          .0398
_refine_ls_R_factor_gt           .0391
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+( 0.0742P)^2^+0.2614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1122
_refine_ls_wR_factor_ref         .1112
_reflns_number_gt                4855
_reflns_number_total             4962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1383.cif
_cod_data_source_block           II
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(
0.0742P)^2^+0.2614P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[\s^2^(Fo^2^)+( 0.0742P)^2^+0.2614P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011013
_cod_database_fobs_code          2011013