The Products of Catalysed Diboration of Bis(<i>p</i>-tolyl)ethyne and of 4-Cyanophenylethyne by Bis(catecholato-<i>O</i>,<i>O</i>')diboron
Clegg, W.; Scott, A. J.; Lesley, G.; Marder, T. B.; Norman, N. C.; Acta Crystallographica Section C 52 (1996) 1991–1995; doi:10.1107/S0108270196006622

data_2005210
_publ_section_title
;
 The Products of Catalysed Diboration of Bis(<i>p</i>-tolyl)ethyne and
 of 4-Cyanophenylethyne by Bis(catecholato-<i>O</i>,<i>O</i>')diboron
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1991
_journal_page_last               1995
_journal_paper_doi               10.1107/S0108270196006622
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C21 H13 B2 N O4'
_chemical_formula_weight         364.94
_chemical_name_systematic
;
 (Z)-1,2-bis(benzo-1',3',2'-dioxaborolan-2'-yl)-1-(4'-cyanophenyl)ethene
;
_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
_cell_angle_beta                 104.920(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.253(1)
_cell_length_b                   13.023(1)
_cell_length_c                   8.5856(8)
_cell_measurement_reflns_used    7574
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.46
_cell_volume                     1756.0(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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10438
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.203
_refine_ls_extinction_coef       0.0127(11)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_hydrogen_treatment    'riding (see text)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_obs          0.0354
_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^)+(0.0424P)^2^+0.5485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0963
_refine_ls_wR_factor_obs         0.0882
_reflns_number_observed          3477
_reflns_number_total             3984
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1383.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.5485P] 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^)+(0.0424P)^2^+0.5485P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1755.9(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005210