Bis(η^5^-Cyclopentadienyl)zirkonium(2-<i>n</i>-butyl)acetylid Dimer
Heshmatpour, F.; Wocadlo, S.; Massa, W.; Dehnicke, K.; Acta Crystallographica Section C 51 (1995) 2225–2227; doi:10.1107/S0108270195006482

data_2004138
_publ_contact_author
;
Prof. K. Dehnicke
Fachbereich Chemie der Philipps-Universitat
Hans-Meerwein-Strasse
D-35043 Marburg
Germany
;
_publ_section_title
;
 Bis(\h^5^-Cyclopentadienyl)zirkonium(2-<i>n</i>-butyl)acetylid Dimer
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2225
_journal_page_last               2227
_journal_paper_doi               10.1107/S0108270195006482
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     '[(\h^5^-C~5~H~5~)~2~Zr-C~2~-n-Bu]~2~'
_chemical_formula_sum            'C32 H38 Zr2'
_chemical_formula_weight         605.06
_chemical_name_systematic
;
Bis(\h^5^-Cyclopentadienyl)zirkonium(2-n-butyl)acetylid Dimer
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.68(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.503(3)
_cell_length_b                   8.0500(10)
_cell_length_c                   18.033(2)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      2.75
_cell_volume                     1363.7(5)
_diffrn_ambient_temperature      228(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w-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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2374
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       Plattchen
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.417
_refine_ls_extinction_coef       0.0015(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.907
_refine_ls_goodness_of_fit_obs   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         1661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_obs          0.0352
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0498P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0860
_refine_ls_wR_factor_obs         0.0820
_reflns_number_observed          1262
_reflns_number_total             1661
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1052.cif
_cod_data_source_block           hesh7
_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.

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0498P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0498P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        '(C16 H19 Zr1)2'
_cod_database_code               2004138