Synthesis and study of new binuclear compounds containing bridging (�-CN)B(C6F5)3 and (�-NC)B(C6F5)3 systems
Vei, Ino C.; Pascu, Sofia I.; Green, Malcolm L. H.; Green, Jennifer C.; Schilling, Richard E.; Anderson, Grant D. W.; Rees, Leigh H.; Dalton Transactions  (2003) 2550–; doi:10.1039/b302163g

data_7012876
_publ_section_title
;
 Synthesis and study of new binuclear compounds containing bridging
 (&#xFFFD;-CN)B(C6F5)3 and (&#xFFFD;-NC)B(C6F5)3 systems
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2550
_journal_paper_doi               10.1039/b302163g
_journal_year                    2003
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         'C31 H24 B F15 K N O6 S'
_chemical_formula_sum            'C31 H24 B F15 K N O6 S'
_chemical_formula_weight         873.47
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
?                                                                               
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12_03_99
_cell_angle_alpha                90
_cell_angle_beta                 97.339(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9130(5)
_cell_length_b                   21.0570(15)
_cell_length_c                   18.7380(14)
_cell_measurement_reflns_used    35534
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     3488.0(4)
_computing_cell_refinement
;
'DIP2000 software DENZO, Otwinowski & Minor, 1996'
;
_computing_data_collection       'DIP2000 software ,Xpress, MAC Science, 1989'
_computing_data_reduction
;
'DIP2000 software DENZO, Otwinowski & Minor, 1996'
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  '  Enraf-nonius DIP2000 '
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35534
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.34
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1762.26
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9950
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         4777
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.000390
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
1.33    -3.64     1.01    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0152
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                4777
_reflns_number_total             6629
_reflns_threshold_expression     >5.00\s(I)
_cod_data_source_file            b302163g.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3488.0(5)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7012876