Apparent shortening of the C<i>sp</i>^3^—C<i>sp</i>^3^ bond analysed <i>via</i> a variable-temperature X-ray diffraction study in racemic 1,1'-binaphthalene-2,2'-diyl diethyl bis(carbonate)
Nayak, Susanta K.; Chandrasekhar, S.; Guru Row, T. N.; Acta Crystallographica Section C 65 (2009) o222–o225; doi:10.1107/S0108270109007331

data_2017088
_publ_section_title
;
 Apparent shortening of the C<i>sp</i>^3^---C<i>sp</i>^3^ bond analysed
 <i>via</i> a variable-temperature X-ray diffraction study in racemic
 1,1'-binaphthalene-2,2'-diyl diethyl bis(carbonate)
;
_journal_coeditor_code           FG3073
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o222
_journal_page_last               o225
_journal_paper_doi               10.1107/S0108270109007331
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H22 O6'
_chemical_formula_moiety         'C26 H22 O6'
_chemical_formula_sum            'C26 H22 O6'
_chemical_formula_weight         430.44
_chemical_melting_point          417.67
_chemical_name_common            Binaphtholbiscarbonate
_chemical_name_systematic
;
1,1'-binaphthalene-2,2'-diyl diethyl bis(carbonate)
;
_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
_cell_angle_alpha                63.692(2)
_cell_angle_beta                 72.394(3)
_cell_angle_gamma                73.200(3)
_cell_formula_units_Z            4
_cell_length_a                   10.8028(18)
_cell_length_b                   14.798(3)
_cell_length_c                   15.926(3)
_cell_measurement_reflns_used    615
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      0.94
_cell_volume                     2139.2(7)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
Ortep-3 (Farrugia, 1997), POV-RAY (Persistence of Vision Team, 2004)
and CAMERON (Watkin <i>et al.</i>,  1993)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Version 6.14; Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22856
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.7813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                6807
_reflns_number_total             8704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fg3073.cif
_cod_data_source_block           150K
_cod_depositor_comments
;
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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2017088
_cod_database_fobs_code          2017088