A <i>nido</i>-6-manganadecaborane salt
Kennedy, Alan R.; Morris, John H.; Acta Crystallographica Section C 57 (2001) 269–270; doi:10.1107/S0108270100019843

data_2011787
_publ_section_title
;
 A <i>nido</i>-6-manganadecaborane salt
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              269
_journal_page_last               270
_journal_paper_doi               10.1107/S0108270100019843
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C16 H36 N)[Mn(CO)3 (B9 BrH12 )]'
_chemical_formula_moiety         'C16 H36 N + , C3 H12 B9 BrH12 Mn  O3 - '
_chemical_formula_sum            'C19 H48 B9 Br Mn N O3'
_chemical_formula_weight         570.72
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.74690(10)
_cell_length_b                   18.2581(2)
_cell_length_c                   14.55580(10)
_cell_measurement_reflns_used    34786
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.81
_cell_volume                     3060.80(5)
_computing_cell_refinement       'DENZO and  COLLECT'
_computing_data_collection
;
DENZO  (Otwinowski & Minor, 1997) and  COLLECT (Hooft, 1998)
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .960
_diffrn_measured_fraction_theta_max .960
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0533
_diffrn_reflns_av_sigmaI/netI    .0395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34786
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  .916
_exptl_absorpt_correction_T_min  .710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1997)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.020
_refine_diff_density_min         -.517
_refine_ls_extinction_coef       .0048(7)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          .0742
_refine_ls_R_factor_gt           .0488
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w = 1/[\s^2^(Fo^2^)+(0.0796P)^2^+1.8574P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1431
_reflns_number_gt                5105
_reflns_number_total             6964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1569.cif
_cod_data_source_block           III
_cod_original_cell_volume        3060.79(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011787
_cod_database_fobs_code          2011787