1,1- and 1,2-isomers of the diborane(4) compound B2{1,2-(NH)2C6H4}2 and a TCNQ Co-crystal of the 1,1-isomer
Alibadi, M. A. M.; Batsanov, A. S.; Bramham, G.; Charmant, J. P. H.; Haddow, M. F.; MacKay, L.; Mansell, S. M.; McGrady, J. E.; Norman, N. C.; Roffey, A.; Russell, C. A.; Dalton Transactions  (2009) 5348–5354; doi:10.1039/b822225h

data_7001658
_publ_section_title
;
 1,1- and 1,2-isomers of the diborane(4) compound B2{1,2-(NH)2C6H4}2
 and a TCNQ Co-crystal of the 1,1-isomer
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              5348
_journal_page_last               5354
_journal_paper_doi               10.1039/b822225h
_journal_year                    2009
_chemical_formula_moiety         'C12 H10 B2 N2 O2'
_chemical_formula_sum            'C12 H10 B2 N2 O2'
_chemical_formula_weight         235.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2318(12)
_cell_length_b                   6.3856(8)
_cell_length_c                   10.2704(13)
_cell_measurement_reflns_used    6636
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.52
_cell_volume                     556.11(15)
_computing_cell_refinement       'SAINT version 6.45A (Bruker, 2003)'
_computing_data_collection       'SMART version 5.049 (Bruker, 1998)'
_computing_data_reduction        'SAINT version 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area detector'
_diffrn_measurement_method       '\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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7430
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2006/1 (Bruker), R(int)=0.098 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             244
_exptl_crystal_size_max          1.48
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0664P)^2^+0.1409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                1531
_reflns_number_total             1583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b822225h.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        556.11(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7001658