Triethylammonium tetraphenylborate dichloromethane solvate
Janzen, Daron E.; Mann, Kent R.; Acta Crystallographica Section C 60 (2004) o198–o199; doi:10.1107/S0108270104000356

data_2013886
_publ_section_title
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 Triethylammonium tetraphenylborate dichloromethane solvate
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o198
_journal_page_last               o199
_journal_paper_doi               10.1107/S0108270104000356
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C6 H16 N 1+, C24 H20 B 1-, C H2 Cl2'
_chemical_formula_moiety         'C6 H16 N 1+, C24 H20 B 1-, C H2 Cl2'
_chemical_formula_sum            'C31 H38 B Cl2 N'
_chemical_formula_weight         506.33
_chemical_name_common
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triethylammonium tetraphenylborate dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.168(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9331(17)
_cell_length_b                   18.258(3)
_cell_length_c                   15.958(3)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.59
_cell_volume                     2806.1(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART platfrom CCD'
_diffrn_measurement_method       'area detector, \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13804
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4946
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0387P)^2^+4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                3943
_reflns_number_total             4946
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1147.cif
_cod_data_source_block           I
_cod_depositor_comments
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 Marking atoms '\p~1~' and '\p~2~' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19
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_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013886
_cod_database_fobs_code          2013886