Highly Restricted Dimensionality in Cesium Aryl Phosphides
Gerd W. Rabe; Louise M. Liable-Sands; Christopher D. Incarvito; Kin-Chung Lam; Arnold L. Rheingold; Inorganic Chemistry 38 (1999) 4342–4346; doi:10.1021/ic9902119

data_4322462
_publ_contact_author
;
     Dr. Gerd W. Rabe  
     Technische Universitat Munchen
     Anorganisch-chemisches Institut
     Lichtenbergstr. 4
     85747 Garching (Germany)
;
_publ_contact_author_email       gwrabe@lrz.tu-muenchen.de
_publ_contact_author_fax         +49-89-3209-3125
_publ_contact_author_phone       +49-89-3209-3085
_publ_section_title
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 Highly Restricted Dimensionality in Cesium Aryl Phosphides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4342
_journal_page_last               4346
_journal_paper_doi               10.1021/ic9902119
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C33.5 H58 Cs O6 P'
_chemical_formula_weight         720.68
_chemical_name_systematic
; 
Cesium 18-crown-6 (2,4,6-tri-t-butylbenzene)phosphide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.79(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.919(4)
_cell_length_b                   17.184(3)
_cell_length_c                   21.307(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     7679(3)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            11869
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.414
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.414
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_obs          0.0489
_refine_ls_shift/esd_max         0.334
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1129
_refine_ls_wR_factor_obs         0.1048
_reflns_number_observed          5620
_reflns_number_total             10042
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9902119_1.cif
_cod_data_source_block           rabwa
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] 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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7678.5(30)
_cod_original_formula_sum        'C33.50 H58 Cs O6 P'
_cod_database_code               4322462