Crystal structure of a second polymorph of 2-cyclopentadienyl-1,7-dicarba-2-cobalta-<i>closo</i>-dodecaborane(11)
Man, Wing Y.; Rosair, Georgina M.; Welch, Alan J.; Acta Crystallographica Section E 71 (2015) m141–m142; doi:10.1107/S2056989015011445

data_2240844
_publ_section_title
;
 Crystal structure of a second polymorph of
 2-cyclopentadienyl-1,7-dicarba-2-cobalta-<i>closo</i>-dodecaborane(11)
;
_journal_coeditor_code           PJ2020
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m141
_journal_page_last               m142
_journal_paper_doi               10.1107/S2056989015011445
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co (C5 H5) (C2 H11 B9)]'
_chemical_formula_moiety         'C7 H16 B9 Co'
_chemical_formula_sum            'C7 H16 B9 Co'
_chemical_formula_weight         256.42
_chemical_name_systematic
;
2-Cyclopentadienyl-1,7-dicarba-2-cobalta-<i>closo</i>-dodecaborane(11)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90
_cell_angle_beta                 116.123(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4903(11)
_cell_length_b                   8.7207(7)
_cell_length_c                   12.7392(12)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      33.753
_cell_measurement_theta_min      2.938
_cell_volume                     1245.86(19)
_computing_cell_refinement
;
SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37238
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.897
_diffrn_reflns_theta_min         2.937
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker,2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.1768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                4268
_reflns_number_total             5019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2020sup1.cif
_cod_data_source_block           I
_cod_database_code               2240844
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.815
_shelx_hkl_checksum              70707
_shelx_res_checksum              97681
_shelxl_version_number           2014/6
_cod_database_fobs_code 2240844