Evidence for cationic Group 4 zirconocene complexes with intramolecular phenyl co-ordination
H. Doerrer, Linda; L. H. Green, Malcolm; Häußinger, Daniel; Samßannshausen, Jörg; Journal of the Chemical Society, Dalton Transactions  (1999) 2111–; doi:10.1039/a808177h

data_7027152
_publ_section_title
;
 Evidence for cationic Group 4 zirconocene complexes with intramolecular
 phenyl co-ordination
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2111
_journal_paper_doi               10.1039/a808177h
_journal_year                    1999
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C22 H28 Zr1 '
_chemical_formula_sum            'C22 H28 Zr'
_chemical_formula_weight         383.69
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             98-04-29
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                109.01(2)
_cell_angle_beta                 94.91(2)
_cell_angle_gamma                106.07(2)
_cell_formula_units_Z            2
_cell_length_a                   7.009(3)
_cell_length_b                   11.633(4)
_cell_length_c                   12.838(4)
_cell_measurement_reflns_used    5648
_cell_measurement_temperature    110
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     933.0(6)
_computing_cell_refinement
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection       'DIP2000 software Xpress (MAC Science, 1989)'
_computing_data_reduction
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_max 0.294
_diffrn_measurement_device_type  '  Enraf-nonius DIP2000 '
_diffrn_measurement_method       \wA
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5648
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.58
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'refined from delta-F (Walker & Stuart , 1983)'
_exptl_crystal_colour            ' clear '
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' irregular '
_exptl_crystal_F_000             394.06
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_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.29
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_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0860
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1021
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/su_max          0.000236
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 4.20 -0.319 3.19
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0501
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_observed          1021
_reflns_number_total             1144
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            808177hsup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic ' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not 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 
;
_cod_original_cell_volume        933.0
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C22 H28 Zr1 '
_cod_database_code               7027152
_publ_section_figure_synopsis
;
?
;