2,4,6-Tris(2-pyridyl)-1,3,5-triazine‒Lithium Tetraphenylborate Bis(ethanol) Solvate
Schödel, H.; Van, T. T. H.; Bock, H.; Acta Crystallographica Section C 51 (1995) 2001–2004; doi:10.1107/S0108270195004641

data_2004049
_publ_section_title
;
 2,4,6-Tris(2-pyridyl)-1,3,5-triazine--Lithium Tetraphenylborate
 Bis(ethanol) Solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2001
_journal_page_last               2004
_journal_paper_doi               10.1107/S0108270195004641
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ethanol
_chemical_formula_sum            'C46 H44 B Li N6 O2'
_chemical_formula_weight         730.62
_chemical_melting_point          440
_chemical_name_systematic
;
2,4,6-Tris(2-pyridyl)-1,3,5-triazyllithium tetraphenylborate bis(ethanol)
solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                112.940(10)
_cell_angle_beta                 99.400(10)
_cell_angle_gamma                91.090(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2530(10)
_cell_length_b                   13.0610(10)
_cell_length_c                   16.5930(10)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      7.5
_cell_volume                     2010.5(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP SHELXTL/PC'
_computing_publication_material  'CIFTAB SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0197
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -014
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -020
_diffrn_reflns_number            7478
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          .68
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .40
_refine_diff_density_max         .373
_refine_diff_density_min         -0.247
_refine_ls_extinction_coef       .015(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_obs          .0600
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0792P)^2^+1.2450P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1810
_refine_ls_wR_factor_obs         .1547
_reflns_number_observed          5134
_reflns_number_total             7057
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ns1001.cif
_cod_data_source_block           bock160
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0792P)^2^+1.2450P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0792P)^2^+1.2450P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2004049