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_4322465
_publ_contact_author
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     Dr. Gerd W. Rabe  
     Technische Universitat Munchen
     Anorganisch-chemisches Institut
     Lichtenbergstr. 4
     85747 Garching (Germany)
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_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
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_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            'C67 H84 Cs2 O6 P2'
_chemical_formula_weight         1313.10
_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
_cell_angle_alpha                66.5752(3)
_cell_angle_beta                 71.1301(7)
_cell_angle_gamma                88.0975(8)
_cell_formula_units_Z            1
_cell_length_a                   11.2885(2)
_cell_length_b                   11.6675(2)
_cell_length_c                   14.5247(2)
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      56
_cell_measurement_theta_min      4
_cell_volume                     1650.97(5)
_computing_cell_refinement       SIEMENS/SMART
_computing_data_collection       SIEMENS/SMART
_computing_data_reduction        SIEMENS/SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXTL 5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL 5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      198(2)
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10967
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.762068
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.128
_refine_ls_goodness_of_fit_obs   1.182
_refine_ls_hydrogen_treatment    'Idealized Contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7168
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.271
_refine_ls_restrained_S_obs      1.182
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1235
_refine_ls_wR_factor_obs         0.1058
_reflns_number_observed          6121
_reflns_number_total             7180
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9902119_4.cif
_cod_data_source_block           rab06
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^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^)+(0.0500P)^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        1650.96(6)
_cod_database_code               4322465