(μ~2~-Pinacolato-<i>O</i>,<i>O</i>')-bis(pinacolato-<i>O</i>,<i>O</i>')diboron
Clegg, W.; Scott, A. J.; Dai, C.; Lesley, G.; Marder, T. B.; Norman, N. C.; Farrugia, L. J.; Acta Crystallographica Section C 52 (1996) 2545–2547; doi:10.1107/S0108270196008177

data_2005455
_publ_section_title
(\m~2~-Pinacolato-<i>O</i>,<i>O</i>')-bis(pinacolato-<i>O</i>,<i>O</i>')diboron
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2545
_journal_page_last               2547
_journal_paper_doi               10.1107/S0108270196008177
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H36 B2 O6'
_chemical_formula_weight         370.09
_chemical_name_systematic
;
 (\m~2~-pinacolato-O,O')-bis(pinacolato-O,O')-diboron
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.675(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6038(11)
_cell_length_b                   10.4252(11)
_cell_length_c                   10.8255(12)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.19
_cell_volume                     1050.0(2)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6359
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.178
_refine_ls_extinction_coef       0.0124(15)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_hydrogen_treatment    'H atoms riding (see text)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1064
_refine_ls_wR_factor_obs         0.0983
_reflns_number_observed          2048
_reflns_number_total             2417
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1397.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.5007P] 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^)+(0.0265P)^2^+0.5007P] 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      'P 21/c'
_cod_database_code               2005455