η^5^-(3)-1-Methyl-1,2-dicarbollyl-η^5^-2',5'-dimethylpyrrolylcobalt(III)
Sillanpää, Reijo; Llop, Jordi; Viñas, Clara; Teixidor, Frances; Kivekäs, Raikko; Acta Crystallographica Section C 57 (2001) 900–901; doi:10.1107/S0108270101007971

data_2012132
_publ_section_title
;
 \h^5^-(3)-1-Methyl-1,2-dicarbollyl-\h^5^-2',5'-dimethylpyrrolylcobalt(III)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              900
_journal_page_last               901
_journal_paper_doi               10.1107/S0108270101007971
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co(C3 H13 B9 )(C6 H8 N)]'
_chemical_formula_moiety         'C9 H21 B9 Co N'
_chemical_formula_sum            'C9 H21 B9 Co N'
_chemical_formula_weight         299.49
_chemical_name_systematic
;
[3-Co{\h^5^-(2,5-(CH~3~)~2~-NC~4~H~2~)}-1-CH~3~-1,2-C~2~B~9~H~10~]
;
_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                 98.622(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1630(11)
_cell_length_b                   16.3957(10)
_cell_length_c                   11.5686(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      19.3
_cell_volume                     1530.8(3)
_computing_cell_refinement
;
MSC/AFC5S Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC5S Diffractometer Control Software (Molecular Structure
Corporation, 1995)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0119
_diffrn_reflns_av_sigmaI/netI    .0383
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2894
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        .8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .28
_refine_diff_density_max         .244
_refine_diff_density_min         -.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          .0474
_refine_ls_R_factor_gt           .0302
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.4100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0767
_reflns_number_gt                2187
_reflns_number_total             2695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1152.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012132
_cod_database_fobs_code          2012132