Pentacarbonyl-2κ^5^<i>C</i>-chlorido-1κ<i>Cl</i>-bis[1(η^5^)-cyclopentadienyl](μ-1-oxidoethylene-1:2κ^2^<i>O</i>:<i>C</i>)chromium(0)zirconium(IV)
Esterhuysen, Catharine; Retief, Lizette; Kruger, Gert J.; Cronje, Stephanie; Raubenheimer, Helgard G.; Acta Crystallographica Section E 65 (2009) m125–; doi:10.1107/S1600536808042621

data_2220674
_publ_section_title
Pentacarbonyl-2\k^5^<i>C</i>-chlorido-1\k<i>Cl</i>-bis[1(\h^5^)-cyclopentadienyl](\m-1-oxidoethylene-1:2\k^2^<i>O</i>:<i>C</i>)chromium(0)zirconium(IV)
_journal_coeditor_code           AT2691
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m125
_journal_paper_doi               10.1107/S1600536808042621
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cr Zr (C5 H5)2 (C2 H3 O) Cl (C O)5]'
_chemical_formula_moiety         'C17 H13 Cl Cr O6 Zr'
_chemical_formula_sum            'C17 H13 Cl Cr O6 Zr'
_chemical_formula_weight         491.94
_chemical_name_systematic
;
Pentacarbonyl-2\k^5^C-chlorido-1\kCl-bis[1(\h^5^)-cyclopentadienyl](\m-1-
oxidoethylene-1:2\k^2^O:C)chromiumzirconium
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.826(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7395(7)
_cell_length_b                   12.1117(6)
_cell_length_c                   12.7859(7)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      2
_cell_volume                     1937.71(18)
_computing_cell_refinement       'PWPC (Gomm, 1998)'
_computing_data_collection       'PWPC (Gomm, 1998)'
_computing_data_reduction        'Xtal3.4 (Hall <i>et al.</i>,  1995)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \w--2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3423
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.053P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                2332
_reflns_number_total             3423
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2691.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220674
_cod_database_fobs_code          2220674