Zirconocene Dichloride
Corey, J. Y.; Zhu, X.-H.; Brammer, L.; Rath, N. P.; Acta Crystallographica Section C 51 (1995) 565–567; doi:10.1107/S0108270194011509

data_2003328
_publ_section_title
;
 Zirconocene Dichloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              565
_journal_page_last               567
_journal_paper_doi               10.1107/S0108270194011509
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Recrystallization from chloroform'
_chemical_formula_sum            'C10 H10 Cl2 Zr'
_chemical_formula_weight         292.3
_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_type_scat_source           IntTabIV
_cell_angle_alpha                71.08(3)
_cell_angle_beta                 76.82(3)
_cell_angle_gamma                87.62(3)
_cell_formula_units_Z            4
_cell_length_a                   8.109(3)
_cell_length_b                   11.845(5)
_cell_length_c                   12.364(5)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1093.1(8)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6835
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7346
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       Rectangular
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.54
_refine_diff_density_min         0.39
_refine_ls_extinction_coef       '\c = 0.0003(2)'
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4450
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         0.159
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0379
_reflns_number_observed          4450
_reflns_number_total             6418
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            cr1136.cif
_cod_data_source_block           cr1136a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^2^]'
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^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1093.1(7)
_cod_original_formula_sum        'C10 H10 Cl2 Zr1'
_cod_database_code               2003328