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_7012878
_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         ' C26 H5 B F15 Fe N O2 '
_chemical_formula_sum            'C26 H5 B F15 Fe N O2'
_chemical_formula_weight         714.97
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
?                                                                               
;
_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
_audit_creation_method           CRYSTALS_ver_12_03_99
_cell_angle_alpha                97.594(2)
_cell_angle_beta                 92.383(2)
_cell_angle_gamma                99.853(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9080(4)
_cell_length_b                   10.4020(4)
_cell_length_c                   12.6890(6)
_cell_measurement_reflns_used    7026
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     1274.41(9)
_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)                             
;
_computing_molecular_graphics
;                                                                               
CAMERON (Watkin, Prout & Pearce,  1996)                                        
;
_computing_publication_material
;                                                                               
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)                
;
_computing_structure_refinement
;                                                                               
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)                
;
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.914
_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  0.03
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7026
_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    0.73
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             701.07
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.66
_refine_ls_extinction_coef       280.642
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9453
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4354
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000793
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
1.99    -.104     1.45    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0409
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4354
_reflns_number_total             4866
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b302163g.txt
_cod_data_source_block           conpound_6a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
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        1274.4
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C26 H5 B F15 Fe N O2 '
_cod_database_code               7012878