Atomic interactions in ethylenebis(1-indenyl)zirconium dichloride as derived by experimental electron density analysis
Stash, Adam I.; Tanaka, Kiyoaki; Shiozawa, Kazunari; Makino, Hitoshi; Tsirelson, Vladimir G.; Acta Crystallographica Section B 61 (2005) 418–428; doi:10.1107/S0108768105014114

data_2100158
_publ_section_title
;
 Atomic interactions in ethylenebis(1-indenyl)zirconium dichloride as
 derived by experimental electron density analysis
;
_journal_coeditor_code           BS5015
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              418
_journal_page_last               428
_journal_paper_doi               10.1107/S0108768105014114
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C20 H16 Cl2 Zr'
_chemical_formula_sum            'C20 H16 Cl2 Zr'
_chemical_formula_weight         418.45
_chemical_name_systematic
;
Ethylenebis(1-indenyl)zirconium dichloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3870(5)
_cell_length_b                   10.5120(5)
_cell_length_c                   11.9270(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      30.0
_cell_volume                     1638.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.770
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measurement_device_type  'MacScience four-circle'
_diffrn_measurement_method       \w/2\q?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10224
_diffrn_reflns_theta_full        49.97
_diffrn_reflns_theta_max         49.97
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             840
_exptl_crystal_size_rad          0.09
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+1.3284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                6151
_reflns_number_total             6602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bs5015.cif
_cod_data_source_block           zrsh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2100158