Unusual Ligand Coordination for Cesium
Jeffrey C. Bryan; Konstantinos Kavallieratos; Richard A. Sachleben; Inorganic Chemistry 39 (2000) 1568–1572; doi:10.1021/ic991203v

data_4320838
_publ_contact_author_address
; 
 Chemical and Analytical Sciences Division 
 Oak Ridge National Laboratory 
 Oak Ridge, TN 37831-6119 
 USA 
;
_publ_contact_author_email       bryanjc@ornl.gov
_publ_contact_author_fax         423-574-4939
_publ_contact_author_name
; 
 Bryan, Jeffrey C. 
;
_publ_contact_author_phone       423-574-5018
_publ_section_title
;
 Unusual Ligand Coordination for Cesium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1568
_journal_page_last               1572
_journal_paper_doi               10.1021/ic991203v
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C37 H40 Cl2 Cs N3 O11'
_chemical_formula_weight         906.53
_chemical_name_common
;
cesium tetrabenzo-24-crown-8 bis(acetonitrile) (methylene chloride) nitrate
;
_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                89.105(17)
_cell_angle_beta                 66.096(18)
_cell_angle_gamma                70.980(19)
_cell_formula_units_Z            2
_cell_length_a                   12.295(3)
_cell_length_b                   13.295(3)
_cell_length_c                   13.782(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      10.2
_cell_volume                     1929.4(9)
_computing_cell_refinement       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       Omega-theta-scans
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9288
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.58
_refine_diff_density_min         -4.53
_refine_diff_density_rms         0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.053
_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^)+(0.1077P)^2^+1.6973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.138
_refine_ls_wR_factor_ref         0.144
_reflns_number_gt                7370
_reflns_number_total             8371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991203v_2.cif
_cod_data_source_block           kkbl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1929.5(8)
_cod_database_code               4320838