Li[Cp2Zr(C≡CPh)(η2:1,2-PhC2C≡CPh)]: an anionic zirconium(II) intermediate for carbon–carbon coupling
Choukroun, Robert; Zhao, Jianshe; Lorber, Christian; Cassoux, Patrick; Donnadieu, Bruno; Chemical Communications (Cambridge, United Kingdom)  (2000) 1511–1512; doi:10.1039/b004478o

data_7115143
_publ_section_title
;
 Li[Cp2Zr(C\\tb CPh)(\h2:1,2-PhC2C\\tb CPh)]: an anionic
 zirconium(II) intermediate for carbon--carbon coupling
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
'Chemical Communications (Cambridge, United Kingdom)'
_journal_page_first              1511
_journal_page_last               1512
_journal_paper_doi               10.1039/b004478o
_journal_year                    2000
_chemical_formula_sum            'C42 H41 I L O2 Zr'
_chemical_formula_weight         675.91
_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
_cell_angle_beta                 102.073(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9859(18)
_cell_length_b                   10.4594(8)
_cell_length_c                   22.028(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    160(2)
_cell_volume                     3376.4(6)
_computing_cell_refinement
'Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, Germany'
_computing_data_collection
'Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, Germany'
_computing_data_reduction
'Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, Germany'
_computing_molecular_graphics
'Zsolnai,L.(1997). ZORTEP.Molecular Graphics Program.University of Heidelberg, Germany.'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G.
  & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal
 structures by direct methods.J. Appl. Cryst. (27), 435
;
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type
'Stoe and Cie (1996) IPDS Manual. Version 2.75. Stoe and Cie, Darmstadt, Germany'
_diffrn_measurement_method       'rotation en ('
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710733
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23132
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; .Absorption corrections were applied on the data by using a set of symmetry
 equivalent reflections selected with the criterion [I>3((I)] such that all 
directions of the reciprocal space are equally represented.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.9754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                4225
_reflns_number_total             4701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004478o.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '160(2)K' was changed to '160(2)'
- the value should be numeric and without a unit
designator.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_sg_symbol_H-M      P21/c
_cod_original_formula_sum        C42H41LIO2Zr
_cod_database_code               7115143
_cell_measurement_2theta_min     4.1
_cell_measurement_2theta_max     47.9
_absorpt_process_ref
;
 [X-Shape a Crystal Optimisation for Numerical Absorption Corrections Revision
 1.01 July 1996 STOE and Cie GMBH 1996]
;