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_4322886
_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 H16 Cl4 O6 S2 Zr'
_chemical_formula_weight         673.49
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 76.653(6)
_cell_angle_gamma                79.880(8)
_cell_formula_units_Z            2
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_cell_length_c                   13.4613(11)
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_cell_measurement_temperature    238
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      11.83
_cell_volume                     1210.43(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      238
_diffrn_measurement_device       'Siemens P4'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -1
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_diffrn_reflns_theta_min         1.56
_diffrn_standards_interval_count 97
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_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   none
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_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       needles
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_exptl_crystal_size_max          0.5
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_exptl_crystal_size_min          0.15
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.8261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_obs         0.0662
_reflns_number_observed          3661
_reflns_number_total             4100
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971597v_2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.8261P] 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^)+(0.0334P)^2^+0.8261P] 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        1210.4(2)
_cod_database_code               4322886
_cod_database_fobs_code          4322886