Synthesis and characterization of a series of halide-bridged, multinuclear iron(II) and cobalt(II) diamido complexes and a dinuclear, high-spin cobalt(II) alkyl derivative.
Moatazedi, Zohreh; Katz, Michael J.; Leznoff, Daniel B.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9889–9896; doi:10.1039/c0dt00524j

data_7026587
_publ_section_title
;
 Synthesis and characterization of a series of halide-bridged,
 multinuclear iron(II) and cobalt(II) diamido complexes and a dinuclear,
 high-spin cobalt(II) alkyl derivative.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9889
_journal_page_last               9896
_journal_paper_doi               10.1039/c0dt00524j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C24 H60 Br4 Co4 N4 O2 Si4'
_chemical_formula_sum            'C24 H60 Br4 Co4 N4 O2 Si4'
_chemical_formula_weight         1104.46
_chemical_name_systematic        ?
_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
_cell_angle_alpha                90
_cell_angle_beta                 104.2860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9296(2)
_cell_length_b                   14.2666(3)
_cell_length_c                   15.5281(3)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      35.34
_cell_measurement_theta_min      2.55
_cell_volume                     2131.71(8)
_computing_cell_refinement       ' Bruker SMART APEX II'
_computing_data_collection       ' Bruker SMART APEX II'
_computing_data_reduction        ' Bruker SMART APEX II'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    ' SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      149(2)
_diffrn_detector_type            'APEX II CCD'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            88444
_diffrn_reflns_theta_full        34.480
_diffrn_reflns_theta_max         36.681
_diffrn_reflns_theta_min         1.967
_exptl_absorpt_coefficient_mu    5.417
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4997
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       cube
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       12.0(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.7141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.0019217
_refine_ls_shift/su_mean         0.0150124
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0257
_refine_ls_wR_factor_gt          0.0216
_refine_ls_wR_factor_ref         0.0213
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                6873
_reflns_number_total             10515
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.47
_oxford_diffrn_Wilson_scale      7.02
_oxford_refine_ls_r_factor_ref   0.0211
_oxford_refine_ls_scale          0.30235(17)
_oxford_reflns_number_all        10515
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c0dt00524j.txt
_cod_data_source_block           {[(tBut)2NON]Co2Br2}2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7026587