Formation of 1 ∶ 1 complexes of ferrocene-containing salen ligands with Mg, Ti and Zr
Alexandr Shafir; Dorothea Fiedler; John Arnold; J. Chem. Soc., Dalton Trans.  (2002) 555–560; doi:10.1039/b107066p

data_7011047
_publ_section_title
;
 Formation of 1 &#x2236; 1 complexes of ferrocene-containing salen
 ligands with Mg, Ti and Zr
;
_journal_issue                   4
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              555
_journal_page_last               560
_journal_paper_doi               10.1039/b107066p
_journal_year                    2002
_chemical_formula_moiety         'C55 H57 Fe N2 O2 Zr '
_chemical_formula_sum            'C55 H57 Fe N2 O2 Zr'
_chemical_formula_weight         925.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 95.439(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            4
_cell_length_a                   14.27760(10)
_cell_length_b                   18.4431(3)
_cell_length_c                   17.6247(3)
_cell_measurement_reflns_used    8100
_cell_measurement_temperature    152.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      2.5
_cell_volume                     4620.10(11)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      152.2
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20932
_diffrn_reflns_theta_max         25.63
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1932.00
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.91
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         5663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0526
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                5663
_reflns_number_total             8080
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            b107066p.txt
_cod_data_source_block           tBu-Salfen-ZrBn2_from_C6D6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 118 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4620.10(10)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C55 H57 Fe N2 O2 Zr '
_cod_database_code               7011047