Chiral and <i>meso</i>-bis([2.2]paracyclophan-4-yl)methane and <i>meso</i>-bis([2.2]paracyclophan-4-yl) sulfide
Jones, Peter G.; Ernst, Ludger; Dix, Ina; Wittkowski, Lars; Acta Crystallographica Section C 56 (2000) 239–241; doi:10.1107/S0108270199014560

data_2010604
_publ_section_title
;
 Chiral and <i>meso</i>-bis([2.2]paracyclophan-4-yl)methane and
 <i>meso</i>-bis([2.2]paracyclophan-4-yl) sulfide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              239
_journal_page_last               241
_journal_paper_doi               10.1107/S0108270199014560
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C33 H32'
_chemical_formula_weight         428.59
_chemical_name_systematic
;
 chiral bis([2.2]paracyclophan-4-yl)methane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.256(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.928(3)
_cell_length_b                   7.8409(6)
_cell_length_c                   11.5716(12)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.8
_cell_volume                     2260.0(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP5 (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0254
_diffrn_reflns_av_sigmaI/netI    .0306
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3066
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal tablet'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          .76
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .22
_refine_diff_density_max         .271
_refine_diff_density_min         -.213
_refine_ls_extinction_coef       .0080(12)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2587
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_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          .0631
_refine_ls_R_factor_obs          .0452
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.4887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1306
_refine_ls_wR_factor_obs         .1207
_reflns_number_observed          1912
_reflns_number_total             2589
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1382.cif
_cod_data_source_block           1c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.4887P] 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^)+(0.0763P)^2^+0.4887P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010604
_cod_database_fobs_code          2010604