A Pinacol Precursor to a Chiral Spiro Compound
Schaefer, W. P.; Henling, L. M.; McBay, H. C.; Abulū, J.; Acta Crystallographica Section C 52 (1996) 104–107; doi:10.1107/S0108270195010213

data_2004448
_publ_section_title
;
 A Pinacol Precursor to a Chiral Spiro Compound
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              104
_journal_page_last               107
_journal_paper_doi               10.1107/S0108270195010213
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H18 O2'
_chemical_formula_weight         266.34
_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_type_scat_source           IntTabIV
_cell_angle_alpha                106.24(2)
_cell_angle_beta                 104.27(3)
_cell_angle_gamma                103.54(2)
_cell_formula_units_Z            4
_cell_length_a                   10.798(3)
_cell_length_b                   12.100(3)
_cell_length_c                   12.359(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      7
_cell_volume                     1420.6(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CRYM
_computing_structure_refinement  CRYM
_computing_structure_solution    CRYM
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10095
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        'within counting statistics'
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_description       'thin needle'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4995
_refine_ls_R_factor_obs
'0.043 for 2646 reflections with F~o~^2^>3\s(F~o~^2^)'
_refine_ls_shift/esd_max         <0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(F~o~^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '0.008 on F^2^ for 4995 reflections'
_reflns_number_observed          4995
_reflns_number_total             4995
_reflns_observed_criterion
'All reflexions used, F~o~^2^ positive and negative'
_cod_data_source_file            sz1046.cif
_cod_data_source_block           sz1046a
_cod_depositor_comments
;

  Adding the _atom_site_type_symbol data item to prevent confusion
  between hydrogen and holmium.

  Andrius Merkys
  2013-10-16

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F~o~^2^)' 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^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1420.6(6)
_cod_database_code               2004448