Frustrated Lewis pairs incorporating the bifunctional Lewis acid 1,1'-fc{B(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>}<sub>2</sub>: reactivity towards small molecules.
Tirfoin, Rémi; Gilbert, Jessica; Kelly, Michael J.; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1588–1598; doi:10.1039/c7dt04136e

data_7045174
_publ_section_title
;
 Frustrated Lewis pairs incorporating the bifunctional Lewis acid
 1,1'-fc{B(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>}<sub>2</sub>:
 reactivity towards small molecules.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1588
_journal_page_last               1598
_journal_paper_doi               10.1039/c7dt04136e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C42 H37 B1 F10 Fe1 N2 O2'
_chemical_formula_sum            'C42 H37 B F10 Fe N2 O2'
_chemical_formula_weight         858.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             13-05-10
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2017-09-27 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                94.9763(5)
_cell_angle_beta                 95.6973(5)
_cell_angle_gamma                112.9759(6)
_cell_formula_units_Z            2
_cell_length_a                   10.92210(10)
_cell_length_b                   11.11910(10)
_cell_length_c                   17.0196(2)
_cell_measurement_reflns_used    7902
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1875.71(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55364
_diffrn_reflns_theta_full        26.220
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         5.140
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       130(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8562
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.0020350
_refine_ls_shift/su_mean         0.0000855
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.91P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0926
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0926
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6281
_reflns_number_total             8562
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.13
_oxford_diffrn_Wilson_scale      9.16
_oxford_refine_ls_r_factor_ref   0.0648
_oxford_refine_ls_scale          0.3847(4)
_oxford_reflns_number_all        8562
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '055jgrt13 in P-1'
_cod_data_source_file            c7dt04136e1.cif
_cod_data_source_block           055jgrt13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045173--7045177.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C42 H37 B1 F10 Fe1 N2 O2'
_cod_database_code               7045174
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S EXTPARAM 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(1003,OCC) PART(1004,OCC) 
WEIGHT -1 PART(1004,OCC) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1112,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) H   (1122,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) H   (1132,X'S) 
RIDE C   ( 114,X'S) H   (1142,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) H   (1152,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) 
RIDE C   ( 121,X'S) H   (1211,X'S) H   (1212,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) H   (1222,X'S) 
RIDE C   ( 123,X'S) H   (1232,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) H   (1242,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) H   (1252,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 202,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 232,X'S) H   ( 231,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
LINK C(110,U'S) UNTIL C(115) AND C(120,U'S) UNTIL C(125) 
LINK C(81,U'S) UNTIL C(88) AND C(101,U'S) UNTIL C(108) 
LINK F(80,U'S) UNTIL F(89) AND F(100,U'S) UNTIL F(109) 
LINK C(310,U'S) AND C(311,U'S) 
END                                                                             
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_iucr_refine_instruction_details_restraints
;
REM CYCLOHEXYL 
SAME  C(110)  C(111)  C(112)  C(113)  C(114)  C(115)  C(110) AND 
CONT  C(110)  C(115)  C(114)  C(113)  C(112)  C(111)  C(110) AND 
CONT  C(120)  C(121)  C(122)  C(123)  C(124)  C(125)  C(120) AND 
CONT  C(120)  C(125)  C(124)  C(123)  C(122)  C(121)  C(120) 
DELU 0.01 C(110)  C(111)  C(112)  C(113)  C(114)  C(115)  C(110) AND 
CONT  C(110)  C(115)  C(114)  C(113)  C(112)  C(111)  C(110) AND 
CONT  C(120)  C(121)  C(122)  C(123)  C(124)  C(125)  C(120) AND 
CONT  C(120)  C(125)  C(124)  C(123)  C(122)  C(121)  C(120) 
REM PENTAFLUORYL 
SAME  F(80)  C(81)  C(82)  F(83) AND 
CONT  F(83)  C(82)  C(81)  F(80) AND 
CONT  F(100)  C(101)  C(102)  F(103) AND 
CONT  F(103)  C(102)  C(101)  F(100) 
SAME  F(83)  C(82)  C(84)  F(85) AND 
CONT  F(85)  C(84)  C(82)  F(83) AND 
CONT  F(103)  C(102)  C(104)  F(105) AND 
CONT  F(105)  C(104)  C(102)  F(103) 
SAME  F(80)  C(81)  C(88)  F(89) AND 
CONT  F(89)  C(88)  C(81)  F(80) AND 
CONT  F(100)  C(101)  C(108)  F(109) AND 
CONT  F(109)  C(108)  C(101)  F(100) AND 
CONT  F(85)  C(84)  C(86)  F(87) AND 
CONT  F(87)  C(86)  C(84)  F(85) AND 
CONT  F(105)  C(104)  C(106)  F(107) AND 
CONT  F(107)  C(106)  C(104)  F(105) 
DELU 0.01 F(80) C(81) 
DELU 0.01 F(83) C(82) 
DELU 0.01 F(85) C(84) 
DELU 0.01 F(87) C(86) 
DELU 0.01 F(89) C(88) 
DELU 0.01 C(310) C(88) 
DELU 0.01 C(88) C(81) 
DELU 0.01 C(81) C(82) 
DELU 0.01 C(82) C(84) 
DELU 0.01 C(84) C(86) 
DELU 0.01 C(88) C(310) 
SAME  B(14) C(310) C(86) C(88) AND 
CONT  B(14) C(311) C(106) C(108) 
PLANAR 0.010000  C(310) C(81) C(82) C(84) C(86) C(88) 
CONT F(80) F(83) F(85) F(87) F(89) 
PLANAR 0.010000  C(311) C(88) C(101) C(102) C(104) 
CONT C(108) F(100) F(103) F(105) F(107) F(109) 
END                                                                             
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