Dimer formation upon deprotonation: synthesis and structure of a m-terphenyl substituted (R,S)-dilithium disiloxanolate disilanol.
Čas, Daniel; Hurkes, Natascha; Spirk, Stefan; Belaj, Ferdinand; Bruhn, Clemens; Rechberger, Gerald N.; Pietschnig, Rudolf; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12818–12823; doi:10.1039/c5dt01992c

data_7035423
_publ_section_title
;
 Dimer formation upon deprotonation: synthesis and structure of a
 m-terphenyl substituted (R,S)-dilithium disiloxanolate disilanol.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12818
_journal_page_last               12823
_journal_paper_doi               10.1039/c5dt01992c
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C96 H104 Li4 O10 Si4'
_chemical_formula_sum            'C96 H104 Li4 O10 Si4'
_chemical_formula_weight         1557.91
_chemical_name_common
Tetralithium-tetrahydrogen-bis{1,3-bis(2,2'',4,4'',6,6''-hexa-methyl[1,1':3',1''-terphenyl]-2'-yl)-1,1,3,3-disiloxanetetrolate}
_chemical_name_systematic
Tetralithium-tetrahydrogen-bis{1,3-bis(2,2'',4,4'',6,6''-hexa-methyl[1,1':3',1''-terphenyl]-2'-yl)-1,1,3,3-disiloxanetetrolate}
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_audit_update_record
;
2015-04-15 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.484(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.160(5)
_cell_length_b                   15.240(3)
_cell_length_c                   24.342(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      16.46
_cell_measurement_theta_min      15.49
_cell_volume                     8549(3)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Stoe
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8732
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.9007
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'S. Parkin, B. Moezzi, H. Hope, J. Appl. Cryst. 28, 53-56 (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         7517
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0336P)^2^+1.5283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4841
_reflns_number_total             7517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01992c2.cif
_cod_data_source_block           S109N
_cod_depositor_comments
'Adding full bibliography for 7035423--7035427.cif.'
_cod_database_code               7035423
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2014/6
_shelx_res_checksum              59853