Effect of Crystal Packing on the Structures of Polymeric Metallocenes
Robert E. Dinnebier; Sander van Smaalen; Falk Olbrich; Stefan Carlson; Inorganic Chemistry 44 (2005) 964–968; doi:10.1021/ic049214y

data_4308616
_publ_contact_author
;
    Robert Dinnebier
    Max-Planck f\"ur Festk\"orperforschung
    Heisenbergstrasse 1
    D-70569 Stuttgart
    Deutschland
;
_publ_contact_author_email       r.dinnebier@fkf.mpg.de
_publ_contact_author_fax         '049 711 689-1503'
_publ_contact_author_phone       '049 711 689-1500'
_publ_section_title
;
Effect of Crystal Packing on the Structures of Polymeric Metallocenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              964
_journal_page_last               968
_journal_paper_doi               10.1021/ic049214y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C5 H5 K'
_chemical_formula_weight         104.20
_chemical_name_systematic        ' ?'
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_audit_author_name               R.E.D.
_audit_creation_date             2004-10-01T09:36
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2004-10-01T09:36  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.3434(7)
_cell_length_b                   9.3434
_cell_length_c                   9.9487(16)
_cell_volume                     868.51(15)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.431329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2004-10-01T09:36|154R|R.E.D.|Mar345
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01375
_pd_meas_2theta_range_max        19.69119
_pd_meas_2theta_range_min        2.9
_pd_phase_name                   KCP
_pd_proc_2theta_range_inc        0.01375
_pd_proc_2theta_range_max        19.69119
_pd_proc_2theta_range_min        2.9
_pd_proc_info_datetime           2004-10-01T09:36:35
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  1 terms.
 Shifted Chebyshev function of 1st kind
      1:    0.00000    
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0088
_pd_proc_ls_prof_wR_expected     0.0221
_pd_proc_ls_prof_wR_factor       0.0120
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.55
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.26919
_refine_ls_shift/su_max          0.27
_refine_ls_shift/su_mean         0.09
_reflns_d_resolution_high        1.270
_reflns_d_resolution_low         6.811
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_total             146
_cod_data_source_file            ic049214ysi20050103_040252.cif
_cod_data_source_block           154R_publ
_cod_original_cell_volume        868.52(17)
_cod_database_code               4308616
_cod_database_fobs_code          4308616
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000