η1 and η2 Coordination of 1-amino-closo-dodecaborate
Kirchmann, Marius; Wesemann, Lars; Dalton Transactions  (2008) 2144–2148; doi:10.1039/b718569c

data_7003677
_publ_section_title
;
 \h1 and \h2 Coordination of 1-amino-closo-dodecaborate
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2144
_journal_page_last               2148
_journal_paper_doi               10.1039/b718569c
_journal_year                    2008
_chemical_formula_moiety         'C36 H72 Na2 O15, 2(C18 H28 Au B12 N P)'
_chemical_formula_sum            'C72 H128 Au2 B24 N2 Na2 O15 P2'
_chemical_formula_weight         2023.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 102.936(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2314(10)
_cell_length_b                   17.8315(13)
_cell_length_c                   24.0291(11)
_cell_measurement_temperature    173(2)
_cell_volume                     9283.8(9)
_computing_cell_refinement       'Stoe X-Area'
_computing_data_collection       'Stoe X-Area'
_computing_data_reduction        'Stoe X-Area'
_computing_molecular_graphics    'ORTEP 3'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57118
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         5.67
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-Red, X-Shape'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.722
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.567(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         16345
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+81.1015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                15246
_reflns_number_total             16345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718569c.txt
_cod_data_source_block           compound_2
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7003677