Sodium compounds of the benzophenone dianion (diphenyloxidomethanide).
Geier, Jens; Rüegger, Heinz; Grützmacher, Hansjörg; Dalton transactions (Cambridge, England : 2003)  (2006) 129–136; doi:10.1039/b512173f

data_7006605
_publ_section_title
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 Sodium compounds of the benzophenone dianion (diphenyloxidomethanide).
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_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              129
_journal_page_last               136
_journal_paper_doi               10.1039/b512173f
_journal_year                    2006
_chemical_formula_moiety         'C124 H133 Na13 O13, C5 H12 O'
_chemical_formula_sum            'C129 H145 Na13 O14'
_chemical_formula_weight         2218.32
_chemical_name_common
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Mixed cage-shaped aggregate of four units disodium
oxidodiphenylmethanide and four units of sodium di-phenylmethanolate
containing one unit sodium hydroxide in its interior, solvated by four
molecules of MTBE. There is one additional molecule of mtbe per one
cage in the crystal lattice.
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_chemical_name_systematic
;
?
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_chemical_temperature_decomposition 433.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                67.1080(10)
_cell_angle_beta                 89.5430(10)
_cell_angle_gamma                78.1440(10)
_cell_formula_units_Z            4
_cell_length_a                   16.3829(9)
_cell_length_b                   26.8131(15)
_cell_length_c                   30.0652(17)
_cell_measurement_temperature    150(2)
_cell_volume                     11869.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Smart Apex CCD'
_diffrn_measurement_method       '\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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.1751
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            92934
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS ver. 2.05, Bruker AXS'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2828
_refine_ls_number_reflns         40424
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                16789
_reflns_number_total             40424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512173f.txt
_cod_data_source_block           '[(Na2(Ph2CO))4(Na(Ph2CHO))4(NaOH)(mtbe)4]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '160 degree Celsius dec.'. The value '160 degree Celsius dec.' was
changed to '433.15' - it was converted from degrees Celsius(C) to
Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        11869.2(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006605