Crystal structure of [(1,2,3,4,11,12-η)-anthracene]tris(trimethylstannyl)cobalt(III)
Brennessel, William W.; Ellis, John E.; Acta Crystallographica Section E 70 (2014) 312–315; doi:10.1107/S1600536814021709

data_2240055
_publ_section_title
;
 Crystal structure of
 [(1,2,3,4,11,12-\h)-anthracene]tris(trimethylstannyl)cobalt(III)
;
_journal_coeditor_code           BG2536
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              312
_journal_page_last               315
_journal_paper_doi               10.1107/S1600536814021709
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co Sn3 (C14 H10) (C H3)9]'
_chemical_formula_moiety         'C23 H37 Co Sn3'
_chemical_formula_sum            'C23 H37 Co Sn3'
_chemical_formula_weight         728.52
_chemical_name_common            5105
_chemical_name_systematic
;
[(1,2,3,4,11,12-\h)-Anthracene]tris(trimethylstannyl)cobalt(III)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                72.754(2)
_cell_angle_beta                 75.891(2)
_cell_angle_gamma                89.551(2)
_cell_formula_units_Z            4
_cell_length_a                   12.9784(18)
_cell_length_b                   13.0834(18)
_cell_length_c                   16.734(2)
_cell_measurement_reflns_used    3885
_cell_measurement_temperature    173(2)
_cell_volume                     2625.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens SMART CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30588
_diffrn_reflns_theta_full        27.485
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.317
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2012)
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.932
_refine_diff_density_min         -0.787
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11891
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+4.7781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                9564
_reflns_number_total             11891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2536sup1.cf
_cod_data_source_block           I
_cod_database_code               2240055
_cod_database_fobs_code          2240055
_shelx_estimated_absorpt_t_min   0.445
_shelx_estimated_absorpt_t_max   0.820
_shelx_hkl_checksum              57648
_shelx_res_checksum              11142
_shelxl_version_number           2.014