Crystal structure of bis(h^5^-1-tert-butylindenyl)cobalt(II), Co(C~13~H~15~) ~2~
Guo, Shengli; Hauptmann, Ralf; Belaj, Ferdinand; Schneider, Jörg J.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 363–364; doi:

data_8102178
_publ_section_title
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Crystal structure of bis(h^5^-1-tert-butylindenyl)cobalt(II), Co(C~13~H~15~)
~2~
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              363
_journal_page_last               364
_journal_volume                  222
_journal_year                    2007
_chemical_formula_iupac          'C26 H30 Co'
_chemical_formula_moiety         'C26 H30 Co'
_chemical_formula_structural     Co(C13H15)2
_chemical_formula_sum            'C26 H30 Co'
_chemical_formula_weight         401.43
_chemical_name_systematic        ' bis(\h^5^-1-tert-butylindenyl)cobalt(II)'
_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                 113.76(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.932(4)
_cell_length_b                   10.552(4)
_cell_length_c                   10.646(5)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      25.135
_cell_measurement_theta_min      8.280
_cell_volume                     1021.2(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Diamond version 2.1e (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6244
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips, Mathews (1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.2947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                2562
_reflns_number_total             2971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2092.cff
_cod_data_source_block           g11
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102178