A zwitterionic hydrocarbon-soluble borenium ion based on a β-diketiminate backbone
Abdalla, Joseph A. B.; Tirfoin, Rémi C.; Niu, Haoyu; Aldridge, Simon; Chem. Commun.  (2017) –; doi:10.1039/C7CC03121A

data_7120110
_publ_section_title
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 A zwitterionic hydrocarbon-soluble borenium ion based on a
 \b-diketiminate backbone
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03121A
_journal_year                    2017
_chemical_formula_moiety         'C52 H54 B1 Cl2 F15 Ga1 N3'
_chemical_formula_sum            'C52 H54 B Cl2 F15 Ga N3'
_chemical_formula_weight         1157.43
_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   difmap
_atom_sites_solution_primary     other
_audit_block_doi                 10.5517/cc13vxgb
_audit_creation_date             2014-04-19
_audit_creation_method           CRYSTALS_ver_14.43
_audit_update_record
;
2014-12-11 deposited with the CCDC.
2017-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                81.014(3)
_cell_angle_beta                 70.991(4)
_cell_angle_gamma                89.338(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5950(6)
_cell_length_b                   13.1660(4)
_cell_length_c                   18.5809(7)
_cell_measurement_reflns_used    12499
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     2874.9(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.983
_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  0.098
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11867
_diffrn_reflns_theta_full        74.080
_diffrn_reflns_theta_max         76.372
_diffrn_reflns_theta_min         3.715
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_platon_squeeze_details
;
;
_refine_diff_density_max         2.64
_refine_diff_density_min         -1.90
_refine_ls_extinction_coef       60(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         11820
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.1165
_refine_ls_shift/su_max          0.0113169
_refine_ls_shift/su_mean         0.0001908
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.18P)^2^ +17.40P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3152
_refine_ls_wR_factor_gt          0.3071
_refine_ls_wR_factor_ref         0.3152
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                10233
_reflns_number_total             11867
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.45
_oxford_diffrn_Wilson_scale      0.05
_oxford_refine_ls_r_factor_ref   0.1243
_oxford_refine_ls_scale          5.0(2)
_oxford_reflns_number_all        11820
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '202JART14 in P -1'
_cod_data_source_file            c7cc03121a2.cif
_cod_data_source_block           202JART14
_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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C52 H54 B1 Cl2 F15 Ga1 N3'
_cod_database_code               7120110
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
CONT EXTPARAM 
RIDE N   (  67,X'S) H   ( 673,X'S) H   ( 672,X'S) H   ( 671,X'S) 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  62,X'S) H   (  61,X'S) H   (  63,X'S) 
RIDE C   (   7,X'S) H   (  72,X'S) H   (  71,X'S) H   (  73,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 143,X'S) H   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 162,X'S) H   ( 161,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 572,X'S) H   ( 571,X'S) H   ( 573,X'S) 
RIDE C   (  58,X'S) H   ( 582,X'S) H   ( 581,X'S) H   ( 583,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 642,X'S) H   ( 641,X'S) H   ( 643,X'S) 
RIDE C   (  65,X'S) H   ( 652,X'S) H   ( 651,X'S) H   ( 653,X'S) 
RIDE C   (  66,X'S) H   ( 662,X'S) H   ( 661,X'S) H   ( 663,X'S) 
RIDE C   (  69,X'S) H   ( 693,X'S) H   ( 692,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 703,X'S) H   ( 702,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 713,X'S) H   ( 712,X'S) H   ( 711,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
REM 
REM DICHLOROMETHANE 
REM 
SAME  C(1)  CL(3)  CL(2) AND 
CONT  C(1)  CL(2)  CL(3) AND 
CONT  C(2)  CL(3)  CL(2) AND 
CONT  C(2)  CL(2)  CL(3) 
SIMU 0.01 C(1)  CL(3)  CL(2) AND 
CONT  C(1)  CL(2)  CL(3) AND 
CONT  C(2)  CL(3)  CL(2) AND 
CONT  C(2)  CL(2)  CL(3) 
DELU 0.01 C(1)  CL(3)  CL(2) AND 
CONT  C(1)  CL(2)  CL(3) AND 
CONT  C(2)  CL(3)  CL(2) AND 
CONT  C(2)  CL(2)  CL(3) 
SIMU 0.01  GA(1)  C(68)  C(69) 
DELU 0.01  GA(1)  C(68)  C(69) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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