Synthesis and Structural Characterization of a Dimeric Cobalt(I) Homoleptic Alkyl and an Iron(II) Alkyl Halide Complex
Zhao, Pei; Brown, Zachary; Fettinger, James C.; Grandjean, Fernande; Long, Gary J.; Power, Philip P.; Organometallics 33 (2014) 1917–; doi:10.1021/om500180u

data_4083031
_publ_section_title
;
 Synthesis and Structural Characterization of a Dimeric Cobalt(I)
 Homoleptic Alkyl and an Iron(II) Alkyl Halide Complex
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1917
_journal_paper_doi               10.1021/om500180u
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C50 H66 Co2 Si6, C6 H14'
_chemical_formula_sum            'C56 H80 Co2 Si6'
_chemical_formula_weight         1039.60
_chemical_name_systematic
; 
 ? 
;
_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   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 108.744(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5975(5)
_cell_length_b                   20.7884(7)
_cell_length_c                   18.9874(7)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      3.25
_cell_volume                     5456.3(3)
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_collection       'Apex2 (2012.2-0) (Bruker, 2012)'
_computing_data_reduction        'SAINT (8.27b) (Bruker, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Duo APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30696
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         3.250
_exptl_absorpt_coefficient_mu    6.283
_exptl_absorpt_correction_T_max  0.3572
_exptl_absorpt_correction_T_min  0.1941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+4.2468P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8866
_reflns_number_total             9793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500180u_si_002.cif
_cod_data_source_block           PZ30FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083030--4083031.cif.
;
_cod_database_code               4083031
_shelx_estimated_absorpt_t_min   0.150
_shelx_estimated_absorpt_t_max   0.391
_shelxl_version_number           2012-9
_shelx_res_checksum              72055
_shelx_hkl_checksum              32713