Bis(diisobutylammonium) tris(naphthalene-2,3-diolato)silicate acetonitrile trisolvate
A. Suvitha; Babu Varghese; M. N. Sudheendra Rao; Acta Crystallographica Section E 62 (2006) o344–o346; doi:10.1107/S160053680504225X

data_2207798
_publ_section_title
;
 Bis(diisobutylammonium) tris(naphthalene-2,3-diolato)silicate
 acetonitrile trisolvate
;
_journal_coeditor_code           HK6066
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o344
_journal_page_last               o346
_journal_paper_doi               10.1107/S160053680504225X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2C8 H20 N+, C30 H18 O6 Si2-, 3C2 H3 N'
_chemical_formula_moiety         '2C8 H20 N+, C30 H18 O6 Si2-, 3C2 H3 N'
_chemical_formula_sum            'C52 H67 N5 O6 Si'
_chemical_formula_weight         886.20
_chemical_name_systematic
;
 ?
;
_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                104.74(6)
_cell_angle_beta                 94.24(4)
_cell_angle_gamma                99.59(5)
_cell_formula_units_Z            2
_cell_length_a                   9.919(4)
_cell_length_b                   12.701(9)
_cell_length_c                   21.568(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     2572(3)
_computing_cell_refinement       CAD4-Express
_computing_data_collection       'CAD4-Express (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9945
_diffrn_reflns_theta_full        68.04
_diffrn_reflns_theta_max         68.04
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.341
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc2^\l3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.125P)^2^+0.0791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                5541
_reflns_number_total             9358
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6066.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2207798
_cod_database_fobs_code          2207798