Highly fluorinated hydrotris(indazolyl)borate calcium complexes: the structure and reactivity heavily depend on the ligand's electronic properties.
Romero, Nuria; Vendier, Laure; Dinoi, Chiara; Etienne, Michel; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10114–10119; doi:10.1039/c4dt00884g

data_7031118
_publ_section_title
;
 Highly fluorinated hydrotris(indazolyl)borate calcium complexes: the
 structure and reactivity heavily depend on the ligand's electronic
 properties.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10114
_journal_page_last               10119
_journal_paper_doi               10.1039/c4dt00884g
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'4(C24 B F21 N6), 2(C24 H48 Ca O6), 3(C6 H12)'
_chemical_formula_sum            'C162 H132 B4 Ca2 F84 N24 O12'
_chemical_formula_weight         4326.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.6190(5)
_cell_length_b                   19.6190(5)
_cell_length_c                   81.338(3)
_cell_measurement_reflns_used    6362
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      40.7788
_cell_measurement_theta_min      3.3869
_cell_measurement_wavelength     1.54184
_cell_volume                     27113.0(14)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0237796
_diffrn_orient_matrix_UB_12      0.0206969
_diffrn_orient_matrix_UB_13      0.016509
_diffrn_orient_matrix_UB_21      0.0802417
_diffrn_orient_matrix_UB_22      0.0765406
_diffrn_orient_matrix_UB_23      0.0008838
_diffrn_orient_matrix_UB_31      -0.0348687
_diffrn_orient_matrix_UB_32      0.0439969
_diffrn_orient_matrix_UB_33      -0.0092574
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            16169
_diffrn_reflns_theta_full        40.82
_diffrn_reflns_theta_max         40.82
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
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        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+181.1944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.134
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                1552
_reflns_number_total             1902
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt00884g2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031117--7031118.cif.
;
_cod_original_cell_volume        27112.9(14)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7031118