Divergent reactivity of nucleophilic 1-bora-7a-azaindenide anions.
Morgan, Matthew M.; Rautiainen, J. Mikko; Piers, Warren E.; Tuononen, Heikki M.; Gendy, Chris; Dalton transactions (Cambridge, England : 2003) 47 (2018) 734–741; doi:10.1039/c7dt04350c

data_7045027
_publ_section_title
;
 Divergent reactivity of nucleophilic 1-bora-7a-azaindenide anions.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              734
_journal_page_last               741
_journal_paper_doi               10.1039/c7dt04350c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C26 H19 B N O2, C18 H36 K N2 O6'
_chemical_formula_sum            'C44 H55 B K N3 O8'
_chemical_formula_weight         803.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-11-08 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.3040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.55710(10)
_cell_length_b                   17.9054(2)
_cell_length_c                   22.7508(3)
_cell_measurement_reflns_used    7673
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.05
_cell_measurement_theta_min      3.17
_cell_volume                     4201.78(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.8.3 (Spasyuk, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27471
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.175
_diffrn_reflns_theta_min         3.169
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7860
_refine_ls_number_restraints     591
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0585
_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^)+(0.1063P)^2^+0.0783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5935
_reflns_number_total             7860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04350c3.cif
_cod_data_source_block           MM170128_0m
_cod_depositor_comments
;

2018-01-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 7045026--7045027.cif.
;
_cod_original_formula_sum        'C22 H27.50 B0.50 K0.50 N1.50 O4'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     401.91
_cod_database_code               7045027
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.860
_shelxl_version_number           2014/6
_shelx_res_checksum              65241