Crystal structure of [1,2-ethylene-1,1'-bis(η^5^-tetrahydroindenyl)]- chloro-[η^2^-N,C-3,4,5,6-tetrafluoropyridyl]zirconium(IV), ZrCl (C~5~F~4~N)(C~20~H~24~)
Spannenberg, A.; Jäger-Fiedler, U.; Arndt, P.; Rosenthal, U.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 253–254; doi:

data_8101765
_publ_section_title
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Crystal structure of [1,2-ethylene-1,1'-bis(\h^5^-tetrahydroindenyl)]-
chloro-[\h^2^-N,C-3,4,5,6-tetrafluoropyridyl]zirconium(IV), ZrCl
(C~5~F~4~N)(C~20~H~24~)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              253
_journal_page_last               254
_journal_volume                  220
_journal_year                    2005
_chemical_formula_structural     ZrCl(C~25~H~24~F~4~N)
_chemical_formula_sum            'C25 H24 Cl F4 N Zr'
_chemical_formula_weight         541.12
_chemical_name_systematic
; 
[1,2-ethylene-1,1'-bis(\h^5^-tetrahydroindenyl)]-chloro-[\h^2^-N,C-3,4,5,6-
tetrafluoropyridyl]zirconium(IV) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.903(2)
_cell_length_b                   11.279(2)
_cell_length_c                   20.231(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     2257.7(8)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'STOE IPDS I'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6533
_diffrn_reflns_theta_full        24.24
_diffrn_reflns_theta_max         24.24
_diffrn_reflns_theta_min         2.07
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            beige
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3561
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0811
_reflns_number_observed          2716
_reflns_number_total             3561
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            1267-1513.cff
_cod_data_source_block           ks233
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'no' was replaced with
'none' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8101765