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_7045173
_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         'C41 H43 B1 Cl3 F10 Fe1 P1'
_chemical_formula_sum            'C41 H43 B Cl3 F10 Fe P'
_chemical_formula_weight         929.76
_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_block_doi                 10.5517/cc110vmj
_audit_update_record
;
2013-08-06 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                83.830(2)
_cell_angle_beta                 79.824(2)
_cell_angle_gamma                66.833(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7155(3)
_cell_length_b                   12.6410(4)
_cell_length_c                   15.6649(3)
_cell_measurement_reflns_used    12884
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     2097.43(11)
_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 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8635
_diffrn_reflns_theta_full        73.143
_diffrn_reflns_theta_max         76.191
_diffrn_reflns_theta_min         3.807
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.658
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.0010927
_refine_ls_shift/su_mean         0.0000395
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.146E+04 0.242E+04 0.147E+04 599. 136. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0838
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0838
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                8181
_reflns_number_total             8635
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.25
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.0374
_oxford_refine_ls_scale          4.10(3)
_oxford_reflns_number_all        8600
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7dt04136e1.cif
_cod_data_source_block           1
_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.
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_cod_original_cell_volume        2097.42(11)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C41 H43 B1 Cl3 F10 Fe1 P1'
_cod_database_code               7045173
_iucr_refine_instructions_details_constraints
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END                                                                             
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_iucr_refine_instructions_details_restraints
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NO 
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END                                                                             
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