Synthesis, structure, solid-state thermolysis, and thermodynamic properties of new heterometallic complex Li2Co2(Piv)6(NEt3)2
Dobrohotova, Zn.V.; Sidorov, A.A.; Kiskin, M.A.; Aleksandrov, G.G.; Gavrichev, K.S.; Tyurin, A.V.; Emelina, A.L.; Bykov, M.A.; Bogomyakov, A.S.; Malkerova, I.P.; Alihanian, A.S.; Novotortsev, V.M.; Eremenko, I.L.; Journal of Solid State Chemistry 183 (2010) 2475–2482; doi:10.1016/j.jssc.2010.08.007

data_1563505
_publ_section_title
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 Synthesis, structure, solid-state thermolysis, and thermodynamic
 properties of new heterometallic complex Li2Co2(Piv)6(NEt3)2
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_journal_issue                   10
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2475
_journal_page_last               2482
_journal_paper_doi               10.1016/j.jssc.2010.08.007
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C42 H84 Co2 Li2 N2 O12'
_chemical_formula_weight         940.85
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.4220(10)
_cell_angle_beta                 94.1020(10)
_cell_angle_gamma                117.8040(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9667(5)
_cell_length_b                   12.7779(6)
_cell_length_c                   20.4113(12)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.12
_cell_volume                     2626.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26814
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.8475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX 2'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         12509
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1089P)^2^+3.5285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                10189
_reflns_number_total             12509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2475.cif
_cod_data_source_block           co4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563505