Racemic Dichloro{(<i>R</i>,<i>R</i>)-3,3'-(dimethylsilanediyl)bis[(1,2,3,3a,7a-η)-4,5,6,7-tetrahydro-1-indenyl]}zirconium
Luttikhedde, H. J. G.; Leino, R. P.; Näsman, J. H.; Ahlgrén, M.; Pakkanen, T.; Acta Crystallographica Section C 51 (1995) 1488–1490; doi:10.1107/S0108270195000266

data_2003737
_publ_section_title
;Racemic
 Dichloro{(<i>R</i>,<i>R</i>)-3,3'-(dimethylsilanediyl)bis[(1,2,3,3a,7a-\h)-4,5,6,7-tetrahydro-1-indenyl]}zirconium
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1488
_journal_page_last               1490
_journal_paper_doi               10.1107/S0108270195000266
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H26 Cl2 Si Zr'
_chemical_formula_sum            'C20 H26 Cl2 Si Zr'
_chemical_formula_weight         456.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 92.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.471(5)
_cell_length_b                   16.433(5)
_cell_length_c                   11.426(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.7
_cell_measurement_theta_min      7.7
_cell_volume                     1963.9(13)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6235
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.88
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3695
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3695
_reflns_number_total             5765
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            ab1236.cif
_cod_data_source_block           ab1236a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1965.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003737