Crystal data behind efficient cesium recognition: triphenylcyanoborates of potassium, rubidium, and cesium
Nazarenko, Alexander Y.; Nemykin, Victor N.; CrystEngComm 13 (2011) 6352–; doi:10.1039/c1ce05723e

data_7206725
_publ_section_title
;
 Crystal data behind efficient cesium recognition: triphenylcyanoborates
 of potassium, rubidium, and cesium
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6352
_journal_paper_doi               10.1039/c1ce05723e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C38 H30 B2 Cs N2, CH4O, Cs'
_chemical_formula_sum            'C39 H34 B2 Cs2 N2 O'
_chemical_formula_weight         834.12
_chemical_name_systematic
;
cesium triphenylcyanoborate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.317(5)
_cell_length_b                   18.586(4)
_cell_length_c                   9.2090(18)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     3829.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.04
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3452
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3452
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0550P)^2^+1.5987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                2868
_reflns_number_total             3452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05723e.txt
_cod_data_source_block           cs
_cod_original_cell_volume        3829.3(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206725