Novel organocycloborates via Grignard reagentsElectronic supplementary information (ESI) available: experimental details and 1H, 13C and 11B NMR data for 1, 2, 3and 4, single crystal X-ray data and additional figures for 3and 4. See http://www.rsc.org/suppdata/cc/b4/b404864d/
Braunschweig, Holger; D'Andola, Giovanni; Welton, Tom; White, Andrew J. P.; Chemical Communications  (2004) 1738–1739; doi:10.1039/b404864d

data_7110320
_publ_section_title
;
 Novel organocycloborates via Grignard reagentsElectronic supplementary
 information (ESI) available: experimental details and 1H, 13C and 11B NMR
 data for 1, 2, 3and 4, single crystal X-ray data and additional figures
 for 3and 4. See http://www.rsc.org/suppdata/cc/b4/b404864d/
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1738
_journal_page_last               1739
_journal_paper_doi               10.1039/b404864d
_journal_year                    2004
_chemical_formula_sum            'C72 H140 B2 Mg O10'
_chemical_formula_weight         1211.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.390(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8628(19)
_cell_length_b                   17.177(3)
_cell_length_c                   15.580(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      7.22
_cell_volume                     3686.9(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker P4/RA'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5165
_diffrn_reflns_theta_full        60.01
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         3.84
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   'Lamina [1 0 1]'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.77
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1404P)^2^+0.7017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                3417
_reflns_number_total             4964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404864dsup1.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110320