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_7011624
_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            'C45.66 H56.98 N O Zr'
_chemical_formula_weight         727.09
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             27-08-98
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.265(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.5371(8)
_cell_length_b                   17.3716(10)
_cell_length_c                   31.2041(10)
_cell_measurement_reflns_used    38266
_cell_measurement_temperature    203
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     8820.7(7)
_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  0.140
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            38266
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.7028
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.09
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       0.12E-02
_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         10901
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.084
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1266P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.207
_reflns_number_gt                6065
_reflns_number_total             10901
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b202244n.txt
_cod_data_source_block           MT48G
_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        8820.7(13)
_cod_original_sg_symbol_H-M      'p 1 21/n 1'
_cod_original_formula_sum        'C45.66 H56.98 N1 O1 Zr1'
_cod_database_code               7011624