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_7011621
_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            'C49 H62 N2 O Zr'
_chemical_formula_weight         786.27
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                82.1531(18)
_cell_angle_beta                 88.5042(17)
_cell_angle_gamma                63.8531(12)
_cell_formula_units_Z            2
_cell_length_a                   12.1678(4)
_cell_length_b                   12.3408(4)
_cell_length_c                   15.8545(3)
_cell_measurement_reflns_used    22831
_cell_measurement_temperature    203
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     2115.53(11)
_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)
_diffrn_ambient_temperature      203
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9368
_exptl_absorpt_correction_T_min  0.7584
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_description       cube
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_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
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_refine_ls_extinction_coef       0.99E-02
_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         10661
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_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.4862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                7934
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_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b202244n.txt
_cod_data_source_block           MT50G
_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        2115.53(15)
_cod_original_sg_symbol_H-M      'p -1'
_cod_original_formula_sum        'C49 H62 N2 O1 Zr1'
_cod_database_code               7011621