Selectivity by benzopinacol
Ramon, Gaëlle; Jacobs, Ayesha; Masuku, Lungile Z. N.; Nassimbeni, Luigi R.; CrystEngComm 11 (2009) 2332–; doi:10.1039/b905248h

data_7201120
_publ_section_title
;
 Selectivity by benzopinacol
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2332
_journal_paper_doi               10.1039/b905248h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         C26H22O2.2(C4H9NO)
_chemical_formula_sum            'C32 H40 N2 O4'
_chemical_formula_weight         540.7
_chemical_melting_point          186
_chemical_name_common
'1,1,2,2-tetraphenylethane-1,2-diol . 2(N,N-dimethylacetamide)'
_chemical_name_systematic
;
1,1,2,2-tetraphenylethane-1,2-diol . 2(N,N-dimethylacetamide)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.39(3)
_cell_angle_beta                 102.14(3)
_cell_angle_gamma                103.64(3)
_cell_formula_units_Z            4
_cell_length_a                   9.418(2)
_cell_length_b                   17.609(4)
_cell_length_c                   18.846(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2943.1(13)
_computing_cell_refinement       'Collect (Nonius (2000)'
_computing_data_collection       'Collect (Nonius (2000)'
_computing_data_reduction        'Collect (Nonius (2000)'
_computing_molecular_graphics    'WebLab ViewerPro (1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55960
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plates
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         14197
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1938
_refine_ls_R_factor_gt           0.0873
_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^)+(0.1192P)^2^+1.4088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2709
_reflns_number_gt                6544
_reflns_number_total             14197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905248h.txt
_cod_data_source_block           c:\x-seed\struct~1\tped1\tped1
_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 
;
_cod_original_cell_volume        2943.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201120