A triclinic polymorph of (<i>R</i>,<i>R</i>)-(–)-<i>trans</i>-1,4-dioxaspiro[4,5]decane-2,3-diylbis(diphenylmethanol)
Hamazaki, Hiroshi; Hosomi, Hiroyuki; Ohba, Shigeru; Acta Crystallographica Section C 55 (1999) IUC9900132–; doi:10.1107/S0108270199098443

data_2009178
_publ_section_title
;A triclinic polymorph of
 (<i>R</i>,<i>R</i>)-(--)-<i>trans</i>-1,4-dioxaspiro[4,5]decane-2,3-diylbis(diphenylmethanol)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900132
_journal_paper_doi               10.1107/S0108270199098443
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C34 H34 O4'
_chemical_formula_sum            'C34 H34 O4'
_chemical_formula_weight         506.64
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                98.240(10)
_cell_angle_beta                 91.320(10)
_cell_angle_gamma                80.490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9860(10)
_cell_length_b                   14.823(2)
_cell_length_c                   9.5140(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1374.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'MULTAN (Debaedemaeker et al., 1985)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5145
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.024(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     686
_refine_ls_number_reflns         4840
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0401P)^2^+0.1829P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                4038
_reflns_number_total             4840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0116.cif
_cod_data_source_block           I
_cod_database_code               2009178