Studies on ansa-zirconocene‒butadiene derivatives
Green, Jennifer C.; Green, Malcolm L. H.; Taylor, Grant C.; Saunders, John; Journal of the Chemical Society, Dalton Transactions  (2000) 317–; doi:10.1039/a908532g

data_7009091
_publ_section_title
;
 Studies on ansa-zirconocene--butadiene derivatives
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              317
_journal_paper_doi               10.1039/a908532g
_journal_year                    2000
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H38 Cl2 O2 Zr2'
_chemical_formula_structural     'C30 H38 ZR2 CL2 O2'
_chemical_formula_sum            'C30 H38 Cl2 O2 Zr2'
_chemical_formula_weight         683.94
_chemical_name_systematic
;
 ?
;
_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                 104.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.106(3)
_cell_length_b                   8.853(2)
_cell_length_c                   21.598(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2977.0(11)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflgrath, 1989)'
_computing_data_reduction        'ABSURD (within MADNES)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'FAST TV Area detector'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4573
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.876
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1342
_refine_ls_wR_factor_obs         0.0985
_reflns_number_observed          2949
_reflns_number_total             4573
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908532g.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'mot measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] 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^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2977.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7009091