Variation in the Mode of Coordination of Aryl Sulfonates to Zirconocene in the Solid State
Nicola S. Hüsgen; Gerrit A. Luinstra; Frank Schaper; Katrin Schmidt; Inorganic Chemistry 37 (1998) 3471–3474; doi:10.1021/ic971597v

data_4322885
_publ_contact_author
;
        Luinstra, Gerrit A. 
        Fakult\"at f\"ur Chemie
        Universit\"at Konstanz
        Postfach 5560
        78434 Konstanz
        Bundesrepublik Deutschland
;
_publ_section_title
;
 Variation in the Mode of Coordination of Aryl Sulfonates to Zirconocene
 in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3471
_journal_page_last               3474
_journal_paper_doi               10.1021/ic971597v
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C22 H18 Cl2 O6 S2 Zr'
_chemical_formula_weight         604.60
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 75.009(7)
_cell_angle_gamma                84.647(9)
_cell_formula_units_Z            2
_cell_length_a                   7.9669(8)
_cell_length_b                   11.0816(12)
_cell_length_c                   13.4056(10)
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_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      12.12
_cell_volume                     1124.24(19)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      228
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -13
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_diffrn_standards_interval_count 97
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_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   Psi
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_exptl_crystal_description       plates
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_refine_ls_R_factor_obs          0.0271
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.9096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0721
_refine_ls_wR_factor_obs         0.0694
_reflns_number_observed          4464
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971597v_1.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.9096P] 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^)+(0.0308P)^2^+0.9096P] 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        1124.2(2)
_cod_database_code               4322885
_cod_database_fobs_code          4322885