Facile resolution of constrained geometry indenyl-phenoxide ligationElectronic supplementary information (ESI) available: synthesis of compounds 1‒8 and ORTEP views of4,5 and 6. See http://www.rsc.org/suppdata/cc/b2/b212724e/
Turner, Luke E.; Thorn, Matthew G.; Fanwick, Phillip E.; Rothwell, Ian P.; Chemical Communications  (2003) 1034–; doi:10.1039/b212724e

data_7113882
_publ_section_title
;
 Facile resolution of constrained geometry indenyl-phenoxide
 ligationElectronic supplementary information (ESI) available: synthesis
 of compounds 1--8 and ORTEP views of4,5 and 6. See
 http://www.rsc.org/suppdata/cc/b2/b212724e/
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              1034
_journal_paper_doi               10.1039/b212724e
_journal_year                    2003
_chemical_formula_sum            'C27 H38 N2 O Zr'
_chemical_formula_weight         497.84
_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)'
_audit_creation_date             17-03-03
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ? '
_cell_angle_alpha                96.9498(9)
_cell_angle_beta                 109.8424(10)
_cell_angle_gamma                91.8953(14)
_cell_formula_units_Z            4
_cell_length_a                   12.9534(3)
_cell_length_b                   14.0719(4)
_cell_length_c                   15.2631(4)
_cell_measurement_reflns_used    27287
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2589.53(12)
_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) 
PLUTON (Spek, 1991) 
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27287
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_correction_T_min  0.1181
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.59
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         11659
_refine_ls_number_restraints     6
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                9145
_reflns_number_total             11660
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b212724e.txt
_cod_data_source_block           LTZRIP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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 
;
_cod_original_cell_volume        2589.5(2)
_cod_original_formula_sum        'C27 H38 N2 O1 Zr1'
_cod_database_code               7113882