Highly Lewis acidic cationic alkaline earth metal complexes.
Pahl, Jürgen; Brand, Steffen; Elsen, Holger; Harder, Sjoerd; Chemical communications (Cambridge, England) 54 (2018) 8685–8688; doi:10.1039/c8cc04083d

data_7121792
_publ_section_title
;
 Highly Lewis acidic cationic alkaline earth metal complexes.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8685
_journal_page_last               8688
_journal_paper_doi               10.1039/c8cc04083d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C53 H41 B F20 Mg N2'
_chemical_formula_sum            'C53 H41 B F20 Mg N2'
_chemical_formula_weight         1121.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
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_audit_update_record
;
2018-02-06 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                79.2972(18)
_cell_angle_beta                 86.7245(15)
_cell_angle_gamma                72.6916(18)
_cell_formula_units_Z            4
_cell_length_a                   15.0751(3)
_cell_length_b                   18.2135(4)
_cell_length_c                   19.1996(4)
_cell_measurement_reflns_used    21923
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.4790
_cell_measurement_theta_min      3.7710
_cell_volume                     4945.36(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_environment      N~2~
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_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.986
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_diffrn_measurement_details
;
  1 omega  -96.00   -2.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  125.0000 -150.0000 94

  2 omega  -64.00   31.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909   38.0000  150.0000 95

  3 omega -114.00  -19.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -38.0000  -30.0000 95

  4 omega -114.00  -19.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -38.0000 -150.0000 95

  5 omega   25.00  109.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -94.0000   60.0000 84

  6 omega   36.00  134.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -61.0000   90.0000 98

  7 omega   82.00  177.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   45.0000  120.0000 95

  8 omega   34.00  121.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955 -125.0000  -60.0000 87

  9 omega   82.00  178.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   30.0000 -180.0000 96

 10 omega   94.00  178.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  125.0000   60.0000 84

 11 omega   34.00  121.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955 -125.0000  120.0000 87

 12 omega   82.00  177.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   45.0000 -120.0000 95

 13 omega   94.00  178.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  125.0000  120.0000 84

 14 omega -116.00  -10.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -77.0000 -180.0000 106

 15 omega -116.00  -10.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -77.0000  -30.0000 106

 16 omega -112.00  -15.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -57.0000   90.0000 97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0264139000
_diffrn_orient_matrix_UB_12      -0.0580961000
_diffrn_orient_matrix_UB_13      0.0606255000
_diffrn_orient_matrix_UB_21      -0.0513782000
_diffrn_orient_matrix_UB_22      -0.0265378000
_diffrn_orient_matrix_UB_23      -0.0531995000
_diffrn_orient_matrix_UB_31      0.0901118000
_diffrn_orient_matrix_UB_32      -0.0634320000
_diffrn_orient_matrix_UB_33      -0.0127564000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43018
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.854
_diffrn_reflns_theta_min         3.070
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.2939
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.1285
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1407
_refine_ls_number_reflns         18997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+1.0430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15843
_reflns_number_total             18997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04083d2.cif
_cod_data_source_block           hasj161124a
_cod_depositor_comments
'Adding full bibliography for 7121792--7121797.cif.'
_cod_original_cell_volume        4945.35(18)
_cod_database_code               7121792
_chemical_oxdiff_formula         'C H N Mg B F'
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C65(H65), C27(H27), C80(H80), C15(H15), C24(H24), C68(H68), C77(H77), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C61(H61), C56(H56), C62(H62), C22(H22), C21(H21), C63(H63),
 C10(H10), C8(H8), C73(H73), C9(H9), C74(H74), C75(H75)
2.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C54(H54A,H54B,H54C), C17(H17A,H17B,H17C), C5(H5A,H5B,
 H5C), C82(H82A,H82B,H82C), C66(H66A,H66B,H66C), C1(H1A,H1B,H1C), C79(H79A,H79B,
 H79C), C29(H29A,H29B,H29C), C81(H81A,H81B,H81C), C67(H67A,H67B,H67C), C28(H28A,
 H28B,H28C), C25(H25A,H25B,H25C), C70(H70A,H70B,H70C), C69(H69A,H69B,H69C),
 C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C13(H13A,H13B,
 H13C), C78(H78A,H78B,H78C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-11-24
_olex2_submission_special_instructions 'No special instructions were received'