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_7045175
_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         'C43 H23 B2 F20 Fe1 N2'
_chemical_formula_sum            'C43 H23 B2 F20 Fe N2'
_chemical_formula_weight         1025.10
_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             13-11-03
_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                94.087(2)
_cell_angle_beta                 93.027(3)
_cell_angle_gamma                100.949(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4515(3)
_cell_length_b                   13.5721(3)
_cell_length_c                   14.2616(4)
_cell_measurement_reflns_used    20958
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     1976.56(9)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41166
_diffrn_reflns_theta_full        73.973
_diffrn_reflns_theta_max         76.261
_diffrn_reflns_theta_min         3.328
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.277
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         8158
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.0006354
_refine_ls_shift/su_mean         0.0000507
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.82P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0664
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0664
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7864
_reflns_number_total             8188
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.26
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.0270
_oxford_refine_ls_scale          4.69(4)
_oxford_reflns_number_all        8158
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title '126pwrt13 in P -1 '
_cod_data_source_file            c7dt04136e1.cif
_cod_data_source_block           126PWRT13
_cod_depositor_comments
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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_H-M      'P -1 '
_cod_original_formula_sum        'C43 H23 B2 F20 Fe1 N2'
_cod_database_code               7045175
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
CONT H   (  83,X'S,U[ISO]) H   (  82,X'S,U[ISO]) H   (  81,X'S,U[ISO]) 
CONT H   ( 371,X'S,U[ISO]) H   ( 373,X'S,U[ISO]) H   ( 372,X'S,U[ISO]) 
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   (   6,X'S) H   (  61,X'S) 
REM RIDE N   (   8,X'S) H   (  83,X'S) H   (  82,X'S) H   (  81,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
REM RIDE N   (  37,X'S) H   ( 371,X'S) H   ( 373,X'S) H   ( 372,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   ( 640,X'S) H   (6401,X'S) 
RIDE C   ( 641,X'S) H   (6411,X'S) 
RIDE C   ( 650,X'S) H   (6501,X'S) 
RIDE C   ( 651,X'S) H   (6511,X'S) 
RIDE C   ( 660,X'S) H   (6601,X'S) 
RIDE C   ( 661,X'S) H   (6611,X'S) 
RIDE C   ( 670,X'S) H   (6701,X'S) 
RIDE C   ( 671,X'S) H   (6711,X'S) 
RIDE C   ( 680,X'S) H   (6801,X'S) 
RIDE C   ( 681,X'S) H   (6811,X'S) 
RIDE C   ( 630,X'S) H   (6301,X'S) 
RIDE C   ( 631,X'S) H   (6311,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
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SAME  C(640)  C(650)  C(660)  C(670)  C(680)  C(630) AND 
CONT  C(640)  C(630)  C(680)  C(670)  C(660)  C(650) AND 
CONT  C(641)  C(631)  C(681)  C(671)  C(661)  C(651) AND 
CONT  C(641)  C(651)  C(661)  C(671)  C(681)  C(631) 
SIMU 0.01 C(640)  C(650)  C(660)  C(670)  C(680)  C(630) AND 
CONT  C(640)  C(630)  C(680)  C(670)  C(660)  C(650) AND 
CONT  C(641)  C(631)  C(681)  C(671)  C(661)  C(651) AND 
CONT  C(641)  C(651)  C(661)  C(671)  C(681)  C(631) 
DELU 0.01 C(640)  C(650)  C(660)  C(670)  C(680)  C(630) AND 
CONT  C(640)  C(630)  C(680)  C(670)  C(660)  C(650) AND 
CONT  C(641)  C(631)  C(681)  C(671)  C(661)  C(651) AND 
CONT  C(641)  C(651)  C(661)  C(671)  C(681)  C(631) 
END                                                                             
;