Synthesis, structure and molecular dynamics of ??2-iminoacyl compounds [Cp(ArO)Zr(??2-ButNCCH2Ph)(CH2Ph)] and [Cp(ArO)Zr(??2-ButNCCH2Ph)2]
Thorn, Matthew G.; Lee, Jongtaik; Fanwick, Phillip E.; Rothwell, Ian P.; Journal of the Chemical Society, Dalton Transactions  (2002) 3398–; doi:10.1039/b202244n

data_7011622
_publ_section_title
;
 Synthesis, structure and molecular dynamics of ??2-iminoacyl compounds
 [Cp(ArO)Zr(??2-ButNCCH2Ph)(CH2Ph)] and [Cp(ArO)Zr(??2-ButNCCH2Ph)2]
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3398
_journal_paper_doi               10.1039/b202244n
_journal_year                    2002
_chemical_formula_sum            'C53 H64 N2 O Zr'
_chemical_formula_weight         836.33
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             24-06-99
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                99.974(3)
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_cell_angle_gamma                97.689(2)
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_cell_length_c                   14.9039(5)
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_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
Xtal_GX (Hall, 1995)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
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_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21157
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.6141
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_description       chunk
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_refine_ls_number_parameters     526
_refine_ls_number_reflns         7929
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_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.2567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                6018
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_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b202244n.txt
_cod_data_source_block           JTLEE2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' 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 
;
_cod_original_cell_volume        2286.5(4)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7011622