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

data_4320837
_publ_contact_author_address
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 Chemical and Analytical Sciences Division 
 Oak Ridge National Laboratory 
 Oak Ridge, TN 37831-6119 
 USA 
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_publ_contact_author_email       bryanjc@ornl.gov
_publ_contact_author_fax         423-574-4939
_publ_contact_author_name
; 
 Bryan, Jeffrey C. 
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_publ_contact_author_phone       423-574-5018
_publ_section_title
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 Unusual Ligand Coordination for Cesium
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_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_moiety         '(C38 H41 Cs N3 O8 1+) (N O3 1-) '
_chemical_formula_sum            'C38 H41 Cs N4 O11'
_chemical_formula_weight         862.7
_chemical_name_common
;
 [cesium(tetrabenzo-24-crown-8)tris(acetonitrile)][nitrate] 
;
_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                89.124(8)
_cell_angle_beta                 66.928(9)
_cell_angle_gamma                71.536(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0119(14)
_cell_length_b                   13.3680(15)
_cell_length_c                   13.7859(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      10.4
_cell_volume                     1916.7(4)
_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      100.0(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  0.031
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9943
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        26
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.71
_refine_diff_density_min         -1.60
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6732
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+3.5585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                6003
_reflns_number_total             6732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991203v_1.cif
_cod_data_source_block           aceto
_cod_depositor_comments
;
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 
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_cod_database_code               4320837