A centrosymmetric triply alkoxo-bridged titanium-μ~2~-<i>O</i>-zirconium tetranuclear complex: [TiZr(μ~2~-<i>O</i>,μ~2~-<i>O</i>'-methyliminodiethanolate)(μ~2~-<i>O</i>-<i>n</i>-propanolate)~2~(<i>n</i>-propanolate)~2.7~(isopropanolate)~1.3~]~2~
Gainsford, Graeme J.; Al-Salim, Najeh; Kemmitt, Tim; Acta Crystallographica Section E 58 (2002) m636–m638; doi:10.1107/S1600536802018482

data_2201688
_publ_section_title
;A centrosymmetric triply alkoxo-bridged titanium-\m~2~-<i>O</i>-zirconium
 tetranuclear complex:
 [TiZr(\m~2~-<i>O</i>,\m~2~-<i>O</i>'-methyliminodiethanolate)(\m~2~-<i>O</i>-<i>n</i>-propanolate)~2~(<i>n</i>-propanolate)~2.7~(isopropanolate)~1.3~]~2~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m636
_journal_page_last               m638
_journal_paper_doi               10.1107/S1600536802018482
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ti2 Zr2 (C3 H7 O)12 (C5 H11 N O2)2]'
_chemical_formula_moiety         'C46 H106 N2 O16 Ti2 Zr2'
_chemical_formula_sum            'C46 H106 N2 O16 Ti2 Zr2'
_chemical_formula_weight         1221.57
_chemical_name_systematic
;
[TiZr(\m~2~-O-,\m~2~-O'-methyliminodiethanolate)(\m~2~-O-n-propanolate)~2~
(n-propanolate)~2.7~(iso-propanolate)~1.3~]~2~
bis(methyliminodiethanolato)dodecapropanolatodititaniumdizirconium
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.593(5)
_cell_angle_beta                 78.464(4)
_cell_angle_gamma                81.396(4)
_cell_formula_units_Z            1
_cell_length_a                   10.573(3)
_cell_length_b                   11.360(4)
_cell_length_c                   13.731(5)
_cell_measurement_reflns_used    5923
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.8
_cell_volume                     1597.6(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction
;
SAINT (Siemens, 1996) and SADABS (Sheldrick, 1996)
;
_computing_molecular_graphics
;
ORTEP-3 in WinGX (Farrugia, 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.085
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20444
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.61
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.140
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1187P)^2^+0.4988P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.175
_refine_ls_wR_factor_ref         0.215
_reflns_number_gt                3540
_reflns_number_total             6398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6042.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1597.7(9)
_cod_database_code               2201688
_cod_database_fobs_code          2201688